3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile

C12H12ClF3N2 — CID 116699483

IUPAC3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile
SMILESCCC(CC#N)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12ClF3N2/c1-2-10(3-4-17)18-11-6-8(12(14,15)16)5-9(13)7-11/h5-7,10,18H,2-3H2,1H3
InChIKeyUHHLPUFVKOVYHT-UHFFFAOYSA-N
MW276.69 g/mol
LogP4.46
Rot. Bonds4

About 3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile

3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile (PubChem CID 116699483) has the molecular formula C12H12ClF3N2 and a molecular weight of 276.69 g/mol. Its IUPAC name is 3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile
PubChem CID116699483
Molecular FormulaC12H12ClF3N2
Molecular Weight276.69 g/mol
Exact Mass276.06
IUPAC Name3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile
SMILESCCC(CC#N)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12ClF3N2/c1-2-10(3-4-17)18-11-6-8(12(14,15)16)5-9(13)7-11/h5-7,10,18H,2-3H2,1H3
InChIKeyUHHLPUFVKOVYHT-UHFFFAOYSA-N
XLogP4.46
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile
CID 116699571
2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylpentane-1,2-diamine
CID 116699247
3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline
CID 116698994
2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylpentane-1,2-diamine
CID 116699186
3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline
CID 116698988
4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile
CID 116699505
N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 116700910
3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 116699143
3-(2,4,5-trichloroanilino)pentanenitrile
CID 43368249
3-chloro-N-methyl-5-(trifluoromethyl)aniline;ethane
CID 144857976
3-chloro-N-(2,2-dimethylpropyl)-5-(trifluoromethyl)aniline
CID 116699062
N-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyano-2-methylbutanamide
CID 116699929

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile?
The IUPAC name of 3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile (CID 116699483) is 3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile.
What is the SMILES notation for 3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile?
The canonical SMILES for 3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile is CCC(CC#N)Nc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile?
The InChIKey is UHHLPUFVKOVYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2/c1-2-10(3-4-17)18-11-6-8(12(14,15)16)5-9(13)7-11/h5-7,10,18H,2-3H2,1H3.
What are the key properties of 3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile?
3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile has a molecular weight of 276.69 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile is sourced from PubChem (CID 116699483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).