(3S)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile

C14H15F4N3 — CID 171306218

IUPAC(3S)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@@H](c1cc(C(F)(F)F)ccc1F)N1CCNCC1
InChIInChI=1S/C14H15F4N3/c15-12-2-1-10(14(16,17)18)9-11(12)13(3-4-19)21-7-5-20-6-8-21/h1-2,9,13,20H,3,5-8H2/t13-/m0/s1
InChIKeyXJCXQHFAVZKZFL-ZDUSSCGKSA-N
MW301.29 g/mol
LogP2.70
Rot. Bonds3

About (3S)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile

(3S)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile (PubChem CID 171306218) has the molecular formula C14H15F4N3 and a molecular weight of 301.29 g/mol. Its IUPAC name is (3S)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3S)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
PubChem CID171306218
Molecular FormulaC14H15F4N3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Name(3S)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@@H](c1cc(C(F)(F)F)ccc1F)N1CCNCC1
InChIInChI=1S/C14H15F4N3/c15-12-2-1-10(14(16,17)18)9-11(12)13(3-4-19)21-7-5-20-6-8-21/h1-2,9,13,20H,3,5-8H2/t13-/m0/s1
InChIKeyXJCXQHFAVZKZFL-ZDUSSCGKSA-N
XLogP2.70
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine
CID 171171793
1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171166361
1-[(1S)-3-fluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171166395
1-[(1S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171310315
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171306150
(3S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306147
(3R)-3-(2-chloro-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306788
1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171182011
(3R)-3-(4-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307018
(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306004
(3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306208
(3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306157

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3S)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile (CID 171306218) is (3S)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3S)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3S)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile is N#CC[C@@H](c1cc(C(F)(F)F)ccc1F)N1CCNCC1.
What is the InChIKey of (3S)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile?
The InChIKey is XJCXQHFAVZKZFL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H15F4N3/c15-12-2-1-10(14(16,17)18)9-11(12)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-[2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile?
(3S)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile has a molecular weight of 301.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171306218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).