4-chloro-N-(4-methylpentyl)-3-(trifluoromethyl)aniline

C13H17ClF3N — CID 83155392

IUPAC4-chloro-N-(4-methylpentyl)-3-(trifluoromethyl)aniline
SMILESCC(C)CCCNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H17ClF3N/c1-9(2)4-3-7-18-10-5-6-12(14)11(8-10)13(15,16)17/h5-6,8-9,18H,3-4,7H2,1-2H3
InChIKeyCYLQSHNVRCJTLC-UHFFFAOYSA-N
MW279.73 g/mol
LogP5.21
Rot. Bonds5

About 4-chloro-N-(4-methylpentyl)-3-(trifluoromethyl)aniline

4-chloro-N-(4-methylpentyl)-3-(trifluoromethyl)aniline (PubChem CID 83155392) has the molecular formula C13H17ClF3N and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-chloro-N-(4-methylpentyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-(4-methylpentyl)-3-(trifluoromethyl)aniline
PubChem CID83155392
Molecular FormulaC13H17ClF3N
Molecular Weight279.73 g/mol
Exact Mass279.10
IUPAC Name4-chloro-N-(4-methylpentyl)-3-(trifluoromethyl)aniline
SMILESCC(C)CCCNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H17ClF3N/c1-9(2)4-3-7-18-10-5-6-12(14)11(8-10)13(15,16)17/h5-6,8-9,18H,3-4,7H2,1-2H3
InChIKeyCYLQSHNVRCJTLC-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.73
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide
CID 109031971
3-bromo-4-chloro-N-(4-methylpentyl)aniline
CID 83155422
4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide
CID 63892047
3-[4-chloro-3-(trifluoromethyl)anilino]-N-(2-methylpropyl)propanamide
CID 109012712
4-chloro-N-propan-2-yl-3-(trifluoromethyl)aniline
CID 21043795
3-[4-chloro-3-(trifluoromethyl)anilino]-N-propan-2-ylpropanamide
CID 62623936
4-chloro-N-(2-methylsulfonylethyl)-3-(trifluoromethyl)aniline
CID 60721760
4-[4-chloro-3-(trifluoromethyl)anilino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062121
1-[4-chloro-3-(trifluoromethyl)anilino]-3-(2-methylpropoxy)propan-2-ol
CID 60899678
3,4-difluoro-N-(4-methylpentyl)aniline
CID 83155387
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyridazine-3-carboxamide
CID 109125237
tert-butyl N-[2-[4-chloro-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387744

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-methylpentyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-(4-methylpentyl)-3-(trifluoromethyl)aniline (CID 83155392) is 4-chloro-N-(4-methylpentyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-(4-methylpentyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-(4-methylpentyl)-3-(trifluoromethyl)aniline is CC(C)CCCNc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-(4-methylpentyl)-3-(trifluoromethyl)aniline?
The InChIKey is CYLQSHNVRCJTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N/c1-9(2)4-3-7-18-10-5-6-12(14)11(8-10)13(15,16)17/h5-6,8-9,18H,3-4,7H2,1-2H3.
What are the key properties of 4-chloro-N-(4-methylpentyl)-3-(trifluoromethyl)aniline?
4-chloro-N-(4-methylpentyl)-3-(trifluoromethyl)aniline has a molecular weight of 279.73 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-methylpentyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 83155392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).