4-(bromomethyl)-1,2-difluorobenzene;3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 3-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde

C105H85BrF6N10O12 — CID 167683398

IUPAC4-(bromomethyl)-1,2-difluorobenzene;3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 3-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde
SMILESCO.COC(=O)c1ccc(N)c(N)c1.COC(=O)c1ccc2c(c1)nc(-c1cccc3ccccc13)n2Cc1ccc(F)c(F)c1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)n(Cc3ccc(F)c(F)c3)c2c1.Fc1ccc(CBr)cc1F.Nc1ccc(C(=O)O)cc1N.O=Cc1cccc2ccccc12
InChIInChI=1S/2C26H18F2N2O2.C19H14N2O2.C11H8O.C8H10N2O2.C7H5BrF2.C7H8N2O2.CH4O/c1-32-26(31)18-10-12-24-23(14-18)29-25(20-8-4-6-17-5-2-3-7-19(17)20)30(24)15-16-9-11-21(27)22(28)13-16;1-32-26(31)18-10-12-23-24(14-18)30(15-16-9-11-21(27)22(28)13-16)25(29-23)20-8-4-6-17-5-2-3-7-19(17)20;1-23-19(22)13-9-10-16-17(11-13)21-18(20-16)15-8-4-6-12-5-2-3-7-14(12)15;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-12-8(11)5-2-3-6(9)7(10)4-5;8-4-5-1-2-6(9)7(10)3-5;8-5-2-1-4(7(10)11)3-6(5)9;1-2/h2*2-14H,15H2,1H3;2-11H,1H3,(H,20,21);1-8H;2-4H,9-10H2,1H3;1-3H,4H2;1-3H,8-9H2,(H,10,11);2H,1H3
InChIKeyVWDARIZGRMTPCP-UHFFFAOYSA-N
MW1872.78 g/mol
LogP22.42
Rot. Bonds14

About 4-(bromomethyl)-1,2-difluorobenzene;3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 3-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde

4-(bromomethyl)-1,2-difluorobenzene;3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 3-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde (PubChem CID 167683398) has the molecular formula C105H85BrF6N10O12 and a molecular weight of 1872.78 g/mol. Its IUPAC name is 4-(bromomethyl)-1,2-difluorobenzene;3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 3-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name4-(bromomethyl)-1,2-difluorobenzene;3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 3-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde
PubChem CID167683398
Molecular FormulaC105H85BrF6N10O12
Molecular Weight1872.78 g/mol
Exact Mass1870.54
IUPAC Name4-(bromomethyl)-1,2-difluorobenzene;3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 3-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde
SMILESCO.COC(=O)c1ccc(N)c(N)c1.COC(=O)c1ccc2c(c1)nc(-c1cccc3ccccc13)n2Cc1ccc(F)c(F)c1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)n(Cc3ccc(F)c(F)c3)c2c1.Fc1ccc(CBr)cc1F.Nc1ccc(C(=O)O)cc1N.O=Cc1cccc2ccccc12
InChIInChI=1S/2C26H18F2N2O2.C19H14N2O2.C11H8O.C8H10N2O2.C7H5BrF2.C7H8N2O2.CH4O/c1-32-26(31)18-10-12-24-23(14-18)29-25(20-8-4-6-17-5-2-3-7-19(17)20)30(24)15-16-9-11-21(27)22(28)13-16;1-32-26(31)18-10-12-23-24(14-18)30(15-16-9-11-21(27)22(28)13-16)25(29-23)20-8-4-6-17-5-2-3-7-19(17)20;1-23-19(22)13-9-10-16-17(11-13)21-18(20-16)15-8-4-6-12-5-2-3-7-14(12)15;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-12-8(11)5-2-3-6(9)7(10)4-5;8-4-5-1-2-6(9)7(10)3-5;8-5-2-1-4(7(10)11)3-6(5)9;1-2/h2*2-14H,15H2,1H3;2-11H,1H3,(H,20,21);1-8H;2-4H,9-10H2,1H3;1-3H,4H2;1-3H,8-9H2,(H,10,11);2H,1H3
InChIKeyVWDARIZGRMTPCP-UHFFFAOYSA-N
XLogP22.42
TPSA348.20 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001872.78
LogP ≤ 522.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(bromomethyl)-1,2-difluorobenzene;3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 3-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde with MolForge

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Related Compounds

3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde
CID 167563423
methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate
CID 155599061
6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(5-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;(6-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;4-chloro-2-nitroaniline;naphthalene-1-carbaldehyde;4-(trifluoromethylsulfanyl)benzoyl chloride
CID 167686781
methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate
CID 175322054
methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
CID 91673779
[3-[(4-fluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazol-5-yl]-piperidin-1-ylmethanone
CID 155598874
1-[(4-chlorophenyl)methyl]-2-naphthalen-1-yl-5-(1-piperidin-1-ylethenyl)benzimidazole
CID 155599091
6-methoxycarbonyl-2-naphthalen-1-ylbenzimidazole-1-sulfinate
CID 155598940
methyl 2-(2,3-dimethylphenyl)-3H-benzimidazole-5-carboxylate
CID 46995977
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
2-(2-fluoro-5-methylphenyl)-3H-benzimidazole-5-carboxylic acid
CID 46990564

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1,2-difluorobenzene;3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 3-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde?
The IUPAC name of 4-(bromomethyl)-1,2-difluorobenzene;3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 3-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde (CID 167683398) is 4-(bromomethyl)-1,2-difluorobenzene;3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 3-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde.
What is the SMILES notation for 4-(bromomethyl)-1,2-difluorobenzene;3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 3-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde?
The canonical SMILES for 4-(bromomethyl)-1,2-difluorobenzene;3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 3-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde is CO.COC(=O)c1ccc(N)c(N)c1.COC(=O)c1ccc2c(c1)nc(-c1cccc3ccccc13)n2Cc1ccc(F)c(F)c1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)n(Cc3ccc(F)c(F)c3)c2c1.Fc1ccc(CBr)cc1F.Nc1ccc(C(=O)O)cc1N.O=Cc1cccc2ccccc12.
What is the InChIKey of 4-(bromomethyl)-1,2-difluorobenzene;3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 3-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde?
The InChIKey is VWDARIZGRMTPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H18F2N2O2.C19H14N2O2.C11H8O.C8H10N2O2.C7H5BrF2.C7H8N2O2.CH4O/c1-32-26(31)18-10-12-24-23(14-18)29-25(20-8-4-6-17-5-2-3-7-19(17)20)30(24)15-16-9-11-21(27)22(28)13-16;1-32-26(31)18-10-12-23-24(14-18)30(15-16-9-11-21(27)22(28)13-16)25(29-23)20-8-4-6-17-5-2-3-7-19(17)20;1-23-19(22)13-9-10-16-17(11-13)21-18(20-16)15-8-4-6-12-5-2-3-7-14(12)15;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-12-8(11)5-2-3-6(9)7(10)4-5;8-4-5-1-2-6(9)7(10)3-5;8-5-2-1-4(7(10)11)3-6(5)9;1-2/h2*2-14H,15H2,1H3;2-11H,1H3,(H,20,21);1-8H;2-4H,9-10H2,1H3;1-3H,4H2;1-3H,8-9H2,(H,10,11);2H,1H3.
What are the key properties of 4-(bromomethyl)-1,2-difluorobenzene;3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 3-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde?
4-(bromomethyl)-1,2-difluorobenzene;3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 3-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde has a molecular weight of 1872.78 g/mol, XLogP of 22.42, 14 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1,2-difluorobenzene;3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 3-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde is sourced from PubChem (CID 167683398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).