(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile

C14H18FN3 — CID 171306004

IUPAC(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile
SMILESCc1c(F)cccc1[C@H](CC#N)N1CCNCC1
InChIInChI=1S/C14H18FN3/c1-11-12(3-2-4-13(11)15)14(5-6-16)18-9-7-17-8-10-18/h2-4,14,17H,5,7-10H2,1H3/t14-/m0/s1
InChIKeyJHANOHNJRDIFTM-AWEZNQCLSA-N
MW247.32 g/mol
LogP1.99
Rot. Bonds3

About (3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile

(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171306004) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile
PubChem CID171306004
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile
SMILESCc1c(F)cccc1[C@H](CC#N)N1CCNCC1
InChIInChI=1S/C14H18FN3/c1-11-12(3-2-4-13(11)15)14(5-6-16)18-9-7-17-8-10-18/h2-4,14,17H,5,7-10H2,1H3/t14-/m0/s1
InChIKeyJHANOHNJRDIFTM-AWEZNQCLSA-N
XLogP1.99
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306035
(3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306230
(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171174280
1-[(1R)-2-cyclopropyl-1-(3-fluoro-2-methylphenyl)ethyl]piperazine
CID 171169448
(3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306208
(3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305920
(3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306027
(3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306157
(3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306811
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
(3R)-3-(2-chloro-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306788
(3S)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171306218

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile (CID 171306004) is (3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile is Cc1c(F)cccc1[C@H](CC#N)N1CCNCC1.
What is the InChIKey of (3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is JHANOHNJRDIFTM-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18FN3/c1-11-12(3-2-4-13(11)15)14(5-6-16)18-9-7-17-8-10-18/h2-4,14,17H,5,7-10H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile?
(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 247.32 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171306004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).