2-bromo-3-chloro-4-(trifluoromethyl)aniline;5-butan-2-yl-4-(trifluoromethyl)benzene-1,3-diamine

C18H19BrClF6N3 — CID 177009748

IUPAC2-bromo-3-chloro-4-(trifluoromethyl)aniline;5-butan-2-yl-4-(trifluoromethyl)benzene-1,3-diamine
SMILESCCC(C)c1cc(N)cc(N)c1C(F)(F)F.Nc1ccc(C(F)(F)F)c(Cl)c1Br
InChIInChI=1S/C11H15F3N2.C7H4BrClF3N/c1-3-6(2)8-4-7(15)5-9(16)10(8)11(12,13)14;8-5-4(13)2-1-3(6(5)9)7(10,11)12/h4-6H,3,15-16H2,1-2H3;1-2H,13H2
InChIKeyVVOMSPWAPDCKMH-UHFFFAOYSA-N
MW506.72 g/mol
LogP7.09
Rot. Bonds2

About 2-bromo-3-chloro-4-(trifluoromethyl)aniline;5-butan-2-yl-4-(trifluoromethyl)benzene-1,3-diamine

2-bromo-3-chloro-4-(trifluoromethyl)aniline;5-butan-2-yl-4-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 177009748) has the molecular formula C18H19BrClF6N3 and a molecular weight of 506.72 g/mol. Its IUPAC name is 2-bromo-3-chloro-4-(trifluoromethyl)aniline;5-butan-2-yl-4-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name2-bromo-3-chloro-4-(trifluoromethyl)aniline;5-butan-2-yl-4-(trifluoromethyl)benzene-1,3-diamine
PubChem CID177009748
Molecular FormulaC18H19BrClF6N3
Molecular Weight506.72 g/mol
Exact Mass505.04
IUPAC Name2-bromo-3-chloro-4-(trifluoromethyl)aniline;5-butan-2-yl-4-(trifluoromethyl)benzene-1,3-diamine
SMILESCCC(C)c1cc(N)cc(N)c1C(F)(F)F.Nc1ccc(C(F)(F)F)c(Cl)c1Br
InChIInChI=1S/C11H15F3N2.C7H4BrClF3N/c1-3-6(2)8-4-7(15)5-9(16)10(8)11(12,13)14;8-5-4(13)2-1-3(6(5)9)7(10,11)12/h4-6H,3,15-16H2,1-2H3;1-2H,13H2
InChIKeyVVOMSPWAPDCKMH-UHFFFAOYSA-N
XLogP7.09
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2,4-bis(trifluoromethyl)aniline
CID 118991382
3-butan-2-yl-2-chloro-5-methyl-4-(trifluoromethyl)aniline
CID 170594256
4-chloro-2-(2-methylpropyl)-1-(trifluoromethyl)benzene
CID 118359594
4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene
CID 90930797
3-chloro-2-fluoro-4-(trifluoromethyl)aniline
CID 130849089
4-[1-[5-amino-2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 175583139
4-(4-amino-2-butan-2-ylphenyl)-3-butan-2-ylaniline
CID 18450465
6-amino-2-chloro-3-(trifluoromethyl)benzenethiol
CID 19906352
6-bromo-2-chloro-3-(trifluoromethyl)aniline
CID 129201873
2-chloro-3-methyl-4-(trifluoromethyl)aniline
CID 118991011
1-bromo-2-chloro-5-nitro-3-(trifluoromethyl)benzene;3-bromo-4-chloro-5-(trifluoromethyl)aniline;1-bromo-2-chloro-3-(trifluoromethyl)benzene;ethanol
CID 159850751
(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171209424

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-4-(trifluoromethyl)aniline;5-butan-2-yl-4-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 2-bromo-3-chloro-4-(trifluoromethyl)aniline;5-butan-2-yl-4-(trifluoromethyl)benzene-1,3-diamine (CID 177009748) is 2-bromo-3-chloro-4-(trifluoromethyl)aniline;5-butan-2-yl-4-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 2-bromo-3-chloro-4-(trifluoromethyl)aniline;5-butan-2-yl-4-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 2-bromo-3-chloro-4-(trifluoromethyl)aniline;5-butan-2-yl-4-(trifluoromethyl)benzene-1,3-diamine is CCC(C)c1cc(N)cc(N)c1C(F)(F)F.Nc1ccc(C(F)(F)F)c(Cl)c1Br.
What is the InChIKey of 2-bromo-3-chloro-4-(trifluoromethyl)aniline;5-butan-2-yl-4-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is VVOMSPWAPDCKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2.C7H4BrClF3N/c1-3-6(2)8-4-7(15)5-9(16)10(8)11(12,13)14;8-5-4(13)2-1-3(6(5)9)7(10,11)12/h4-6H,3,15-16H2,1-2H3;1-2H,13H2.
What are the key properties of 2-bromo-3-chloro-4-(trifluoromethyl)aniline;5-butan-2-yl-4-(trifluoromethyl)benzene-1,3-diamine?
2-bromo-3-chloro-4-(trifluoromethyl)aniline;5-butan-2-yl-4-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 506.72 g/mol, XLogP of 7.09, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-4-(trifluoromethyl)aniline;5-butan-2-yl-4-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 177009748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).