3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline

C13H17ClF3N — CID 116698988

IUPAC3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline
SMILESCCCCC(C)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17ClF3N/c1-3-4-5-9(2)18-12-7-10(13(15,16)17)6-11(14)8-12/h6-9,18H,3-5H2,1-2H3
InChIKeyCVUUBGSZEHVMRV-UHFFFAOYSA-N
MW279.73 g/mol
LogP5.35
Rot. Bonds5

About 3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline

3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline (PubChem CID 116698988) has the molecular formula C13H17ClF3N and a molecular weight of 279.73 g/mol. Its IUPAC name is 3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline
PubChem CID116698988
Molecular FormulaC13H17ClF3N
Molecular Weight279.73 g/mol
Exact Mass279.10
IUPAC Name3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline
SMILESCCCCC(C)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17ClF3N/c1-3-4-5-9(2)18-12-7-10(13(15,16)17)6-11(14)8-12/h6-9,18H,3-5H2,1-2H3
InChIKeyCVUUBGSZEHVMRV-UHFFFAOYSA-N
XLogP5.35
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 ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,5-dichloro-N-nonan-2-ylaniline
CID 55199203
3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline
CID 116698994
3-chloro-N-nonyl-5-(trifluoromethyl)aniline
CID 116699553
3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile
CID 116699483
2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylpentane-1,2-diamine
CID 116699186
3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 116699143
ethyl (2R)-5-amino-2-[3-chloro-5-(trifluoromethyl)anilino]pentanoate
CID 162612299
3-chloro-N-[1-(furan-2-yl)propan-2-yl]-5-(trifluoromethyl)aniline
CID 116698821
N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 116700910
4-[3-chloro-5-(trifluoromethyl)anilino]butan-2-ol
CID 116699478
2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylpentane-1,2-diamine
CID 116699247
(2S)-2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]pentanamide
CID 107570754

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline (CID 116698988) is 3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline is CCCCC(C)Nc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline?
The InChIKey is CVUUBGSZEHVMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N/c1-3-4-5-9(2)18-12-7-10(13(15,16)17)6-11(14)8-12/h6-9,18H,3-5H2,1-2H3.
What are the key properties of 3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline?
3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline has a molecular weight of 279.73 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 116698988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).