(3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile

C13H15ClFN3 — CID 171306208

IUPAC(3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@@H](c1cccc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C13H15ClFN3/c14-11-3-1-2-10(13(11)15)12(4-5-16)18-8-6-17-7-9-18/h1-3,12,17H,4,6-9H2/t12-/m0/s1
InChIKeyMHUMQUYVWMOYJU-LBPRGKRZSA-N
MW267.73 g/mol
LogP2.34
Rot. Bonds3

About (3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile

(3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171306208) has the molecular formula C13H15ClFN3 and a molecular weight of 267.73 g/mol. Its IUPAC name is (3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile
PubChem CID171306208
Molecular FormulaC13H15ClFN3
Molecular Weight267.73 g/mol
Exact Mass267.09
IUPAC Name(3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@@H](c1cccc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C13H15ClFN3/c14-11-3-1-2-10(13(11)15)12(4-5-16)18-8-6-17-7-9-18/h1-3,12,17H,4,6-9H2/t12-/m0/s1
InChIKeyMHUMQUYVWMOYJU-LBPRGKRZSA-N
XLogP2.34
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.73
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171305748
(3R)-3-(2-chloro-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306788
(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306004
(3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306035
1-[(1S)-1-(3-chloro-2-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171309330
(3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306948
(3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306230
1-[(1S)-1-(3-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171292615
1-[(1R)-1-(3-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171279993
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306955
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile
CID 171307072

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile (CID 171306208) is (3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile is N#CC[C@@H](c1cccc(Cl)c1F)N1CCNCC1.
What is the InChIKey of (3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is MHUMQUYVWMOYJU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15ClFN3/c14-11-3-1-2-10(13(11)15)12(4-5-16)18-8-6-17-7-9-18/h1-3,12,17H,4,6-9H2/t12-/m0/s1.
What are the key properties of (3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile?
(3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 267.73 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171306208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).