2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)aniline

C14H16BrClF3N — CID 106125456

IUPAC2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCC2CCCC(Cl)C2)c(Br)c1
InChIInChI=1S/C14H16BrClF3N/c15-12-7-10(14(17,18)19)4-5-13(12)20-8-9-2-1-3-11(16)6-9/h4-5,7,9,11,20H,1-3,6,8H2
InChIKeyWAMIRKPQOVEBSO-UHFFFAOYSA-N
MW370.64 g/mol
LogP5.68
Rot. Bonds3

About 2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)aniline

2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 106125456) has the molecular formula C14H16BrClF3N and a molecular weight of 370.64 g/mol. Its IUPAC name is 2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)aniline
PubChem CID106125456
Molecular FormulaC14H16BrClF3N
Molecular Weight370.64 g/mol
Exact Mass369.01
IUPAC Name2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCC2CCCC(Cl)C2)c(Br)c1
InChIInChI=1S/C14H16BrClF3N/c15-12-7-10(14(17,18)19)4-5-13(12)20-8-9-2-1-3-11(16)6-9/h4-5,7,9,11,20H,1-3,6,8H2
InChIKeyWAMIRKPQOVEBSO-UHFFFAOYSA-N
XLogP5.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.64
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2-cyclopropylethyl)-4-(trifluoromethyl)aniline
CID 113325985
2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-4-(trifluoromethyl)aniline
CID 115511804
2-chloro-N-(cyclobutylmethyl)-5-(trifluoromethyl)aniline
CID 65460311
2-bromo-N-(2-cyclopentyloxyethyl)-4-(trifluoromethyl)aniline
CID 115511700
2-bromo-N-(2-cyclohexyloxyethyl)-4-(trifluoromethyl)aniline
CID 115511701
N-[(3-chlorocyclopentyl)methyl]-4-(trifluoromethyl)pyridin-2-amine
CID 106124330
3-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]cyclopentan-1-ol
CID 103269807
N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 106125511
N-[(3-chlorocyclobutyl)methyl]-4-(trifluoromethyl)aniline
CID 66004169
2-bromo-N-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)aniline
CID 114108414
2-bromo-N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethyl)aniline
CID 115512285
3-bromo-5-chloro-N-[(3-chlorocyclohexyl)methyl]pyridin-2-amine
CID 106124986

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)aniline (CID 106125456) is 2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(NCC2CCCC(Cl)C2)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is WAMIRKPQOVEBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClF3N/c15-12-7-10(14(17,18)19)4-5-13(12)20-8-9-2-1-3-11(16)6-9/h4-5,7,9,11,20H,1-3,6,8H2.
What are the key properties of 2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)aniline?
2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)aniline has a molecular weight of 370.64 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 106125456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).