(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile

C14H15ClF3N3 — CID 171306150

IUPAC(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@@H](c1ccc(Cl)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H15ClF3N3/c15-10-1-2-11(12(9-10)14(16,17)18)13(3-4-19)21-7-5-20-6-8-21/h1-2,9,13,20H,3,5-8H2/t13-/m0/s1
InChIKeyWXEWPCYMHNJWQZ-ZDUSSCGKSA-N
MW317.74 g/mol
LogP3.22
Rot. Bonds3

About (3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile

(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile (PubChem CID 171306150) has the molecular formula C14H15ClF3N3 and a molecular weight of 317.74 g/mol. Its IUPAC name is (3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
PubChem CID171306150
Molecular FormulaC14H15ClF3N3
Molecular Weight317.74 g/mol
Exact Mass317.09
IUPAC Name(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@@H](c1ccc(Cl)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H15ClF3N3/c15-10-1-2-11(12(9-10)14(16,17)18)13(3-4-19)21-7-5-20-6-8-21/h1-2,9,13,20H,3,5-8H2/t13-/m0/s1
InChIKeyWXEWPCYMHNJWQZ-ZDUSSCGKSA-N
XLogP3.22
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171181979
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302824
(3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306916
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174499
1-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171170804
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174500
(3S)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171306218
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171165361
(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171306897
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171309256
(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307155
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine
CID 171176606

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile (CID 171306150) is (3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile is N#CC[C@@H](c1ccc(Cl)cc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of (3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile?
The InChIKey is WXEWPCYMHNJWQZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H15ClF3N3/c15-10-1-2-11(12(9-10)14(16,17)18)13(3-4-19)21-7-5-20-6-8-21/h1-2,9,13,20H,3,5-8H2/t13-/m0/s1.
What are the key properties of (3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile?
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile has a molecular weight of 317.74 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171306150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).