2-aminopropan-1-ol;2-chloroacetyl chloride;2-(chloromethyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazole;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;N-(1-hydroxypropan-2-yl)-N-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-2,4,6-trimethylbenzamide;4-methoxyaniline;N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline;1-N-(4-methoxyphenyl)-4-(trifluoromethyl)benzene-1,2-diamine;2,4,6-trimethylbenzoyl chloride

C102H100Cl4F16N12O14 — CID 158681789

IUPAC2-aminopropan-1-ol;2-chloroacetyl chloride;2-(chloromethyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazole;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;N-(1-hydroxypropan-2-yl)-N-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-2,4,6-trimethylbenzamide;4-methoxyaniline;N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline;1-N-(4-methoxyphenyl)-4-(trifluoromethyl)benzene-1,2-diamine;2,4,6-trimethylbenzoyl chloride
SMILESCC(N)CO.COc1ccc(-n2c(CCl)nc3cc(C(F)(F)F)ccc32)cc1.COc1ccc(-n2c(CN(C(=O)c3c(C)cc(C)cc3C)C(C)CO)nc3cc(C(F)(F)F)ccc32)cc1.COc1ccc(N)cc1.COc1ccc(Nc2ccc(C(F)(F)F)cc2N)cc1.COc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.Cc1cc(C)c(C(=O)Cl)c(C)c1.O=C(Cl)CCl.O=[N+]([O-])c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C29H30F3N3O3.C16H12ClF3N2O.C14H11F3N2O3.C14H13F3N2O.C10H11ClO.C7H3F4NO2.C7H9NO.C3H9NO.C2H2Cl2O/c1-17-12-18(2)27(19(3)13-17)28(37)34(20(4)16-36)15-26-33-24-14-21(29(30,31)32)6-11-25(24)35(26)22-7-9-23(38-5)10-8-22;1-23-12-5-3-11(4-6-12)22-14-7-2-10(16(18,19)20)8-13(14)21-15(22)9-17;1-22-11-5-3-10(4-6-11)18-12-7-2-9(14(15,16)17)8-13(12)19(20)21;1-20-11-5-3-10(4-6-11)19-13-7-2-9(8-12(13)18)14(15,16)17;1-6-4-7(2)9(10(11)12)8(3)5-6;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14;1-9-7-4-2-6(8)3-5-7;1-3(4)2-5;3-1-2(4)5/h6-14,20,36H,15-16H2,1-5H3;2-8H,9H2,1H3;2-8,18H,1H3;2-8,19H,18H2,1H3;4-5H,1-3H3;1-3H;2-5H,8H2,1H3;3,5H,2,4H2,1H3;1H2
InChIKeyIFFLRVHUNZELJI-UHFFFAOYSA-N
MW2163.77 g/mol
LogP26.54
Rot. Bonds22

About 2-aminopropan-1-ol;2-chloroacetyl chloride;2-(chloromethyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazole;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;N-(1-hydroxypropan-2-yl)-N-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-2,4,6-trimethylbenzamide;4-methoxyaniline;N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline;1-N-(4-methoxyphenyl)-4-(trifluoromethyl)benzene-1,2-diamine;2,4,6-trimethylbenzoyl chloride

2-aminopropan-1-ol;2-chloroacetyl chloride;2-(chloromethyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazole;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;N-(1-hydroxypropan-2-yl)-N-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-2,4,6-trimethylbenzamide;4-methoxyaniline;N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline;1-N-(4-methoxyphenyl)-4-(trifluoromethyl)benzene-1,2-diamine;2,4,6-trimethylbenzoyl chloride (PubChem CID 158681789) has the molecular formula C102H100Cl4F16N12O14 and a molecular weight of 2163.77 g/mol. Its IUPAC name is 2-aminopropan-1-ol;2-chloroacetyl chloride;2-(chloromethyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazole;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;N-(1-hydroxypropan-2-yl)-N-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-2,4,6-trimethylbenzamide;4-methoxyaniline;N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline;1-N-(4-methoxyphenyl)-4-(trifluoromethyl)benzene-1,2-diamine;2,4,6-trimethylbenzoyl chloride.

Molecular Properties

Compound Name2-aminopropan-1-ol;2-chloroacetyl chloride;2-(chloromethyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazole;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;N-(1-hydroxypropan-2-yl)-N-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-2,4,6-trimethylbenzamide;4-methoxyaniline;N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline;1-N-(4-methoxyphenyl)-4-(trifluoromethyl)benzene-1,2-diamine;2,4,6-trimethylbenzoyl chloride
PubChem CID158681789
Molecular FormulaC102H100Cl4F16N12O14
Molecular Weight2163.77 g/mol
Exact Mass2160.60
IUPAC Name2-aminopropan-1-ol;2-chloroacetyl chloride;2-(chloromethyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazole;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;N-(1-hydroxypropan-2-yl)-N-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-2,4,6-trimethylbenzamide;4-methoxyaniline;N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline;1-N-(4-methoxyphenyl)-4-(trifluoromethyl)benzene-1,2-diamine;2,4,6-trimethylbenzoyl chloride
SMILESCC(N)CO.COc1ccc(-n2c(CCl)nc3cc(C(F)(F)F)ccc32)cc1.COc1ccc(-n2c(CN(C(=O)c3c(C)cc(C)cc3C)C(C)CO)nc3cc(C(F)(F)F)ccc32)cc1.COc1ccc(N)cc1.COc1ccc(Nc2ccc(C(F)(F)F)cc2N)cc1.COc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.Cc1cc(C)c(C(=O)Cl)c(C)c1.O=C(Cl)CCl.O=[N+]([O-])c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C29H30F3N3O3.C16H12ClF3N2O.C14H11F3N2O3.C14H13F3N2O.C10H11ClO.C7H3F4NO2.C7H9NO.C3H9NO.C2H2Cl2O/c1-17-12-18(2)27(19(3)13-17)28(37)34(20(4)16-36)15-26-33-24-14-21(29(30,31)32)6-11-25(24)35(26)22-7-9-23(38-5)10-8-22;1-23-12-5-3-11(4-6-12)22-14-7-2-10(16(18,19)20)8-13(14)21-15(22)9-17;1-22-11-5-3-10(4-6-11)18-12-7-2-9(14(15,16)17)8-13(12)19(20)21;1-20-11-5-3-10(4-6-11)19-13-7-2-9(8-12(13)18)14(15,16)17;1-6-4-7(2)9(10(11)12)8(3)5-6;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14;1-9-7-4-2-6(8)3-5-7;1-3(4)2-5;3-1-2(4)5/h6-14,20,36H,15-16H2,1-5H3;2-8H,9H2,1H3;2-8,18H,1H3;2-8,19H,18H2,1H3;4-5H,1-3H3;1-3H;2-5H,8H2,1H3;3,5H,2,4H2,1H3;1H2
InChIKeyIFFLRVHUNZELJI-UHFFFAOYSA-N
XLogP26.54
TPSA365.10 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002163.77
LogP ≤ 526.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 2-aminopropan-1-ol;2-chloroacetyl chloride;2-(chloromethyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazole;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;N-(1-hydroxypropan-2-yl)-N-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-2,4,6-trimethylbenzamide;4-methoxyaniline;N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline;1-N-(4-methoxyphenyl)-4-(trifluoromethyl)benzene-1,2-diamine;2,4,6-trimethylbenzoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminopropan-1-ol;2-chloroacetyl chloride;2-(chloromethyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazole;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;N-(1-hydroxypropan-2-yl)-N-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-2,4,6-trimethylbenzamide;4-methoxyaniline;N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline;1-N-(4-methoxyphenyl)-4-(trifluoromethyl)benzene-1,2-diamine;2,4,6-trimethylbenzoyl chloride?
The IUPAC name of 2-aminopropan-1-ol;2-chloroacetyl chloride;2-(chloromethyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazole;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;N-(1-hydroxypropan-2-yl)-N-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-2,4,6-trimethylbenzamide;4-methoxyaniline;N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline;1-N-(4-methoxyphenyl)-4-(trifluoromethyl)benzene-1,2-diamine;2,4,6-trimethylbenzoyl chloride (CID 158681789) is 2-aminopropan-1-ol;2-chloroacetyl chloride;2-(chloromethyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazole;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;N-(1-hydroxypropan-2-yl)-N-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-2,4,6-trimethylbenzamide;4-methoxyaniline;N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline;1-N-(4-methoxyphenyl)-4-(trifluoromethyl)benzene-1,2-diamine;2,4,6-trimethylbenzoyl chloride.
What is the SMILES notation for 2-aminopropan-1-ol;2-chloroacetyl chloride;2-(chloromethyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazole;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;N-(1-hydroxypropan-2-yl)-N-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-2,4,6-trimethylbenzamide;4-methoxyaniline;N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline;1-N-(4-methoxyphenyl)-4-(trifluoromethyl)benzene-1,2-diamine;2,4,6-trimethylbenzoyl chloride?
The canonical SMILES for 2-aminopropan-1-ol;2-chloroacetyl chloride;2-(chloromethyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazole;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;N-(1-hydroxypropan-2-yl)-N-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-2,4,6-trimethylbenzamide;4-methoxyaniline;N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline;1-N-(4-methoxyphenyl)-4-(trifluoromethyl)benzene-1,2-diamine;2,4,6-trimethylbenzoyl chloride is CC(N)CO.COc1ccc(-n2c(CCl)nc3cc(C(F)(F)F)ccc32)cc1.COc1ccc(-n2c(CN(C(=O)c3c(C)cc(C)cc3C)C(C)CO)nc3cc(C(F)(F)F)ccc32)cc1.COc1ccc(N)cc1.COc1ccc(Nc2ccc(C(F)(F)F)cc2N)cc1.COc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.Cc1cc(C)c(C(=O)Cl)c(C)c1.O=C(Cl)CCl.O=[N+]([O-])c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-aminopropan-1-ol;2-chloroacetyl chloride;2-(chloromethyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazole;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;N-(1-hydroxypropan-2-yl)-N-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-2,4,6-trimethylbenzamide;4-methoxyaniline;N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline;1-N-(4-methoxyphenyl)-4-(trifluoromethyl)benzene-1,2-diamine;2,4,6-trimethylbenzoyl chloride?
The InChIKey is IFFLRVHUNZELJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O3.C16H12ClF3N2O.C14H11F3N2O3.C14H13F3N2O.C10H11ClO.C7H3F4NO2.C7H9NO.C3H9NO.C2H2Cl2O/c1-17-12-18(2)27(19(3)13-17)28(37)34(20(4)16-36)15-26-33-24-14-21(29(30,31)32)6-11-25(24)35(26)22-7-9-23(38-5)10-8-22;1-23-12-5-3-11(4-6-12)22-14-7-2-10(16(18,19)20)8-13(14)21-15(22)9-17;1-22-11-5-3-10(4-6-11)18-12-7-2-9(14(15,16)17)8-13(12)19(20)21;1-20-11-5-3-10(4-6-11)19-13-7-2-9(8-12(13)18)14(15,16)17;1-6-4-7(2)9(10(11)12)8(3)5-6;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14;1-9-7-4-2-6(8)3-5-7;1-3(4)2-5;3-1-2(4)5/h6-14,20,36H,15-16H2,1-5H3;2-8H,9H2,1H3;2-8,18H,1H3;2-8,19H,18H2,1H3;4-5H,1-3H3;1-3H;2-5H,8H2,1H3;3,5H,2,4H2,1H3;1H2.
What are the key properties of 2-aminopropan-1-ol;2-chloroacetyl chloride;2-(chloromethyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazole;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;N-(1-hydroxypropan-2-yl)-N-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-2,4,6-trimethylbenzamide;4-methoxyaniline;N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline;1-N-(4-methoxyphenyl)-4-(trifluoromethyl)benzene-1,2-diamine;2,4,6-trimethylbenzoyl chloride?
2-aminopropan-1-ol;2-chloroacetyl chloride;2-(chloromethyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazole;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;N-(1-hydroxypropan-2-yl)-N-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-2,4,6-trimethylbenzamide;4-methoxyaniline;N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline;1-N-(4-methoxyphenyl)-4-(trifluoromethyl)benzene-1,2-diamine;2,4,6-trimethylbenzoyl chloride has a molecular weight of 2163.77 g/mol, XLogP of 26.54, 22 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropan-1-ol;2-chloroacetyl chloride;2-(chloromethyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazole;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;N-(1-hydroxypropan-2-yl)-N-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-2,4,6-trimethylbenzamide;4-methoxyaniline;N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline;1-N-(4-methoxyphenyl)-4-(trifluoromethyl)benzene-1,2-diamine;2,4,6-trimethylbenzoyl chloride is sourced from PubChem (CID 158681789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).