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

C14H15ClF3N3 — CID 171306897

IUPAC(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1ccc(Cl)c(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C14H15ClF3N3/c15-12-2-1-10(9-11(12)14(16,17)18)13(3-4-19)21-7-5-20-6-8-21/h1-2,9,13,20H,3,5-8H2/t13-/m1/s1
InChIKeyPAXMPWJHCUUZNW-CYBMUJFWSA-N
MW317.74 g/mol
LogP3.22
Rot. Bonds3

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

(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile (PubChem CID 171306897) has the molecular formula C14H15ClF3N3 and a molecular weight of 317.74 g/mol. Its IUPAC name is (3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
PubChem CID171306897
Molecular FormulaC14H15ClF3N3
Molecular Weight317.74 g/mol
Exact Mass317.09
IUPAC Name(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1ccc(Cl)c(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C14H15ClF3N3/c15-12-2-1-10(9-11(12)14(16,17)18)13(3-4-19)21-7-5-20-6-8-21/h1-2,9,13,20H,3,5-8H2/t13-/m1/s1
InChIKeyPAXMPWJHCUUZNW-CYBMUJFWSA-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

(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307155
(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306644
1-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171170858
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171165467
(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171173820
1-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171170793
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171279186
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171306150
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171279192
(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305945
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165445

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile (CID 171306897) is (3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile is N#CC[C@H](c1ccc(Cl)c(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of (3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile?
The InChIKey is PAXMPWJHCUUZNW-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H15ClF3N3/c15-12-2-1-10(9-11(12)14(16,17)18)13(3-4-19)21-7-5-20-6-8-21/h1-2,9,13,20H,3,5-8H2/t13-/m1/s1.
What are the key properties of (3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile?
(3R)-3-[4-chloro-3-(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 (3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171306897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).