N-(5-chloro-2,2-dimethylpentyl)-2-(trifluoromethyl)aniline

C14H19ClF3N — CID 114149158

IUPACN-(5-chloro-2,2-dimethylpentyl)-2-(trifluoromethyl)aniline
SMILESCC(C)(CCCCl)CNc1ccccc1C(F)(F)F
InChIInChI=1S/C14H19ClF3N/c1-13(2,8-5-9-15)10-19-12-7-4-3-6-11(12)14(16,17)18/h3-4,6-7,19H,5,8-10H2,1-2H3
InChIKeyVPYRZCYRVOAYEW-UHFFFAOYSA-N
MW293.76 g/mol
LogP5.16
Rot. Bonds6

About N-(5-chloro-2,2-dimethylpentyl)-2-(trifluoromethyl)aniline

N-(5-chloro-2,2-dimethylpentyl)-2-(trifluoromethyl)aniline (PubChem CID 114149158) has the molecular formula C14H19ClF3N and a molecular weight of 293.76 g/mol. Its IUPAC name is N-(5-chloro-2,2-dimethylpentyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(5-chloro-2,2-dimethylpentyl)-2-(trifluoromethyl)aniline
PubChem CID114149158
Molecular FormulaC14H19ClF3N
Molecular Weight293.76 g/mol
Exact Mass293.12
IUPAC NameN-(5-chloro-2,2-dimethylpentyl)-2-(trifluoromethyl)aniline
SMILESCC(C)(CCCCl)CNc1ccccc1C(F)(F)F
InChIInChI=1S/C14H19ClF3N/c1-13(2,8-5-9-15)10-19-12-7-4-3-6-11(12)14(16,17)18/h3-4,6-7,19H,5,8-10H2,1-2H3
InChIKeyVPYRZCYRVOAYEW-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.76
LogP ≤ 55.16
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

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N-[2-(azepan-1-yl)ethyl]-2-(trifluoromethyl)aniline;hydrochloride
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N-ethyl-4-(trifluoromethyl)aniline
CID 11252470
2-tert-butyl-N-ethylaniline
CID 522571
N-(propan-2-yl)-3-(trifluoromethyl)aniline
CID 14555378
N-(2-piperidin-1-ylethyl)-2-(trifluoromethyl)aniline;hydrochloride
CID 137649698
N-Allyl-3-(trifluoromethyl)aniline
CID 3017247
N-butyl-2-methylaniline
CID 11073747
2-Methyl-N-propylaniline
CID 15749629
Benzenamine, N,2-dimethyl-, hydrochloride (1:1)
CID 82714

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,2-dimethylpentyl)-2-(trifluoromethyl)aniline?
The IUPAC name of N-(5-chloro-2,2-dimethylpentyl)-2-(trifluoromethyl)aniline (CID 114149158) is N-(5-chloro-2,2-dimethylpentyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-(5-chloro-2,2-dimethylpentyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for N-(5-chloro-2,2-dimethylpentyl)-2-(trifluoromethyl)aniline is CC(C)(CCCCl)CNc1ccccc1C(F)(F)F.
What is the InChIKey of N-(5-chloro-2,2-dimethylpentyl)-2-(trifluoromethyl)aniline?
The InChIKey is VPYRZCYRVOAYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3N/c1-13(2,8-5-9-15)10-19-12-7-4-3-6-11(12)14(16,17)18/h3-4,6-7,19H,5,8-10H2,1-2H3.
What are the key properties of N-(5-chloro-2,2-dimethylpentyl)-2-(trifluoromethyl)aniline?
N-(5-chloro-2,2-dimethylpentyl)-2-(trifluoromethyl)aniline has a molecular weight of 293.76 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,2-dimethylpentyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 114149158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).