4-bromo-N-(1-methylcyclopentyl)-2-(trifluoromethyl)aniline

C13H15BrF3N — CID 65485761

IUPAC4-bromo-N-(1-methylcyclopentyl)-2-(trifluoromethyl)aniline
SMILESCC1(Nc2ccc(Br)cc2C(F)(F)F)CCCC1
InChIInChI=1S/C13H15BrF3N/c1-12(6-2-3-7-12)18-11-5-4-9(14)8-10(11)13(15,16)17/h4-5,8,18H,2-3,6-7H2,1H3
InChIKeyAGGHDOYNHXPXCG-UHFFFAOYSA-N
MW322.17 g/mol
LogP5.21
Rot. Bonds2

About 4-bromo-N-(1-methylcyclopentyl)-2-(trifluoromethyl)aniline

4-bromo-N-(1-methylcyclopentyl)-2-(trifluoromethyl)aniline (PubChem CID 65485761) has the molecular formula C13H15BrF3N and a molecular weight of 322.17 g/mol. Its IUPAC name is 4-bromo-N-(1-methylcyclopentyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(1-methylcyclopentyl)-2-(trifluoromethyl)aniline
PubChem CID65485761
Molecular FormulaC13H15BrF3N
Molecular Weight322.17 g/mol
Exact Mass321.03
IUPAC Name4-bromo-N-(1-methylcyclopentyl)-2-(trifluoromethyl)aniline
SMILESCC1(Nc2ccc(Br)cc2C(F)(F)F)CCCC1
InChIInChI=1S/C13H15BrF3N/c1-12(6-2-3-7-12)18-11-5-4-9(14)8-10(11)13(15,16)17/h4-5,8,18H,2-3,6-7H2,1H3
InChIKeyAGGHDOYNHXPXCG-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.17
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline
CID 55193171
N-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine
CID 79947776
3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol
CID 112633741
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
2-[(1-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 63512159
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088
1-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 60886097
4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline
CID 107389302
1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
CID 107285468
2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 60885883
trans-(1S,2S)-2-[4-bromo-2-(trifluoromethyl)anilino]cyclopentan-1-ol
CID 102733137
4-methyl-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 114697103

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-methylcyclopentyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(1-methylcyclopentyl)-2-(trifluoromethyl)aniline (CID 65485761) is 4-bromo-N-(1-methylcyclopentyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(1-methylcyclopentyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(1-methylcyclopentyl)-2-(trifluoromethyl)aniline is CC1(Nc2ccc(Br)cc2C(F)(F)F)CCCC1.
What is the InChIKey of 4-bromo-N-(1-methylcyclopentyl)-2-(trifluoromethyl)aniline?
The InChIKey is AGGHDOYNHXPXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N/c1-12(6-2-3-7-12)18-11-5-4-9(14)8-10(11)13(15,16)17/h4-5,8,18H,2-3,6-7H2,1H3.
What are the key properties of 4-bromo-N-(1-methylcyclopentyl)-2-(trifluoromethyl)aniline?
4-bromo-N-(1-methylcyclopentyl)-2-(trifluoromethyl)aniline has a molecular weight of 322.17 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-methylcyclopentyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 65485761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).