4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;2,5-dichloro-4-(2,5-dichloro-4-methylphenyl)aniline;2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)aniline

C40H27Cl4F11N4 — CID 159249581

IUPAC4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;2,5-dichloro-4-(2,5-dichloro-4-methylphenyl)aniline;2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)aniline
SMILESCc1c(F)c(F)c(-c2c(F)c(F)c(N)c(F)c2F)c(F)c1F.Cc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl.Cc1cc(N)ccc1-c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H13F3N2.C13H9Cl4N.C13H5F8N/c1-8-6-9(18)2-4-11(8)12-5-3-10(19)7-13(12)14(15,16)17;1-6-2-10(15)7(3-9(6)14)8-4-12(17)13(18)5-11(8)16;1-2-5(14)7(16)3(8(17)6(2)15)4-9(18)11(20)13(22)12(21)10(4)19/h2-7H,18-19H2,1H3;2-5H,18H2,1H3;22H2,1H3
InChIKeyKVCRZYOUBIARSW-UHFFFAOYSA-N
MW914.47 g/mol
LogP14.06
Rot. Bonds3

About 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;2,5-dichloro-4-(2,5-dichloro-4-methylphenyl)aniline;2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)aniline

4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;2,5-dichloro-4-(2,5-dichloro-4-methylphenyl)aniline;2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)aniline (PubChem CID 159249581) has the molecular formula C40H27Cl4F11N4 and a molecular weight of 914.47 g/mol. Its IUPAC name is 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;2,5-dichloro-4-(2,5-dichloro-4-methylphenyl)aniline;2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)aniline.

Molecular Properties

Compound Name4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;2,5-dichloro-4-(2,5-dichloro-4-methylphenyl)aniline;2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)aniline
PubChem CID159249581
Molecular FormulaC40H27Cl4F11N4
Molecular Weight914.47 g/mol
Exact Mass912.08
IUPAC Name4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;2,5-dichloro-4-(2,5-dichloro-4-methylphenyl)aniline;2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)aniline
SMILESCc1c(F)c(F)c(-c2c(F)c(F)c(N)c(F)c2F)c(F)c1F.Cc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl.Cc1cc(N)ccc1-c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H13F3N2.C13H9Cl4N.C13H5F8N/c1-8-6-9(18)2-4-11(8)12-5-3-10(19)7-13(12)14(15,16)17;1-6-2-10(15)7(3-9(6)14)8-4-12(17)13(18)5-11(8)16;1-2-5(14)7(16)3(8(17)6(2)15)4-9(18)11(20)13(22)12(21)10(4)19/h2-7H,18-19H2,1H3;2-5H,18H2,1H3;22H2,1H3
InChIKeyKVCRZYOUBIARSW-UHFFFAOYSA-N
XLogP14.06
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.47
LogP ≤ 514.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(4-methylphenyl)benzamide;2,5-dichloro-4-(2,5-dichloro-4-methylphenyl)aniline;4-(2,4-dimethylphenyl)-3-methylaniline;4-(3,4-dimethylphenyl)-2-methylaniline;4-(2,4-dimethylphenyl)-3-(trifluoromethyl)aniline;2,6-dimethyl-4-(3,4,5-trimethylphenyl)aniline;4-methylaniline;2-(4-methylphenyl)-3H-benzimidazol-5-amine;2-(4-methylphenyl)-1,3-benzoxazol-5-amine;2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)aniline;2,3,5,6-tetramethylbenzene-1,4-diamine;2,3,5-trifluoro-6-methylbenzene-1,4-diamine
CID 167641139
2-[2-(2-aminophenyl)ethyl]aniline;2,5-dichloro-4-(2,5-dichloro-4-methylphenyl)aniline;7-methyl-9H-fluoren-2-amine;4-[1-(4-methylphenyl)cyclohexyl]aniline;4-[9-(4-methylphenyl)fluoren-9-yl]aniline;2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)aniline
CID 158324440
4-[4-[4-[4-amino-2-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylaniline
CID 170266599
3-chloro-4-(2,6-difluoro-3-methylphenyl)aniline
CID 107615986
4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide
CID 129012920
4-fluoro-3-methyl-5-(trifluoromethyl)aniline
CID 86277674
3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]aniline
CID 150686080
4-[4-(4-amino-2-fluorophenyl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
CID 145340486
2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenyl]benzene
CID 20697245
2-chloro-4,5-bis(trifluoromethyl)aniline
CID 118812765
5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline;[3-(aminomethyl)phenyl]methanamine;3-(4-aminophenoxy)aniline;3-[3-(3-aminophenoxy)phenoxy]aniline;4-[1-(4-aminophenyl)cyclohexyl]aniline;2-[2-(2-aminophenyl)ethyl]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline;3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;3-(3-aminophenyl)sulfonylaniline;[3,5-bis(aminomethyl)phenyl]methanamine;bis(3-aminophenyl)methanone;2-chlorobenzene-1,4-diamine;2,5-dichloro-4-(2,5-dichloro-4-methylphenyl)aniline;4-(2,4-dimethylphenyl)-3-(trifluoromethyl)aniline;(4-ethylphenyl)methanamine;5-fluoro-2-methylaniline;4-methylbenzene-1,3-diamine;7-methyl-9H-fluoren-2-amine;4-[3-(4-methylphenoxy)phenoxy]aniline;4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]aniline;3-methyl-5-(trifluoromethyl)aniline;4-nitrobenzene-1,3-diamine;2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)aniline
CID 157130679
4-(3-fluoro-2-methylphenyl)-3-methylaniline
CID 115502785

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;2,5-dichloro-4-(2,5-dichloro-4-methylphenyl)aniline;2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)aniline?
The IUPAC name of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;2,5-dichloro-4-(2,5-dichloro-4-methylphenyl)aniline;2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)aniline (CID 159249581) is 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;2,5-dichloro-4-(2,5-dichloro-4-methylphenyl)aniline;2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)aniline.
What is the SMILES notation for 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;2,5-dichloro-4-(2,5-dichloro-4-methylphenyl)aniline;2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)aniline?
The canonical SMILES for 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;2,5-dichloro-4-(2,5-dichloro-4-methylphenyl)aniline;2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)aniline is Cc1c(F)c(F)c(-c2c(F)c(F)c(N)c(F)c2F)c(F)c1F.Cc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl.Cc1cc(N)ccc1-c1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;2,5-dichloro-4-(2,5-dichloro-4-methylphenyl)aniline;2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)aniline?
The InChIKey is KVCRZYOUBIARSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2.C13H9Cl4N.C13H5F8N/c1-8-6-9(18)2-4-11(8)12-5-3-10(19)7-13(12)14(15,16)17;1-6-2-10(15)7(3-9(6)14)8-4-12(17)13(18)5-11(8)16;1-2-5(14)7(16)3(8(17)6(2)15)4-9(18)11(20)13(22)12(21)10(4)19/h2-7H,18-19H2,1H3;2-5H,18H2,1H3;22H2,1H3.
What are the key properties of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;2,5-dichloro-4-(2,5-dichloro-4-methylphenyl)aniline;2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)aniline?
4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;2,5-dichloro-4-(2,5-dichloro-4-methylphenyl)aniline;2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)aniline has a molecular weight of 914.47 g/mol, XLogP of 14.06, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;2,5-dichloro-4-(2,5-dichloro-4-methylphenyl)aniline;2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)aniline is sourced from PubChem (CID 159249581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).