3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline

C16H23ClF3N — CID 116698994

IUPAC3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline
SMILESCC(C)CC(CC(C)C)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C16H23ClF3N/c1-10(2)5-14(6-11(3)4)21-15-8-12(16(18,19)20)7-13(17)9-15/h7-11,14,21H,5-6H2,1-4H3
InChIKeyAQPAIGSZKHZTMI-UHFFFAOYSA-N
MW321.81 g/mol
LogP6.23
Rot. Bonds6

About 3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline

3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline (PubChem CID 116698994) has the molecular formula C16H23ClF3N and a molecular weight of 321.81 g/mol. Its IUPAC name is 3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline
PubChem CID116698994
Molecular FormulaC16H23ClF3N
Molecular Weight321.81 g/mol
Exact Mass321.15
IUPAC Name3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline
SMILESCC(C)CC(CC(C)C)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C16H23ClF3N/c1-10(2)5-14(6-11(3)4)21-15-8-12(16(18,19)20)7-13(17)9-15/h7-11,14,21H,5-6H2,1-4H3
InChIKeyAQPAIGSZKHZTMI-UHFFFAOYSA-N
XLogP6.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.81
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 116699143
3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline
CID 116698988
4-[3-chloro-5-(trifluoromethyl)anilino]butan-2-ol
CID 116699478
3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile
CID 116699483
2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylpentane-1,2-diamine
CID 116699186
N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 116700910
3-chloro-N-methyl-5-(trifluoromethyl)aniline;ethane
CID 144857976
2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylpentane-1,2-diamine
CID 116699247
3-chloro-N-(2,2-dimethylpropyl)-5-(trifluoromethyl)aniline
CID 116699062
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171234933
N-tert-butyl-2-[3-chloro-5-(trifluoromethyl)anilino]propanamide
CID 116699575
3-chloro-N-[1-(furan-2-yl)propan-2-yl]-5-(trifluoromethyl)aniline
CID 116698821

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline (CID 116698994) is 3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline is CC(C)CC(CC(C)C)Nc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline?
The InChIKey is AQPAIGSZKHZTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClF3N/c1-10(2)5-14(6-11(3)4)21-15-8-12(16(18,19)20)7-13(17)9-15/h7-11,14,21H,5-6H2,1-4H3.
What are the key properties of 3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline?
3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline has a molecular weight of 321.81 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 116698994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).