(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile

C13H14ClF2N3 — CID 171306955

IUPAC(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1
InChIInChI=1S/C13H14ClF2N3/c14-13-10(16)2-1-9(15)12(13)11(3-4-17)19-7-5-18-6-8-19/h1-2,11,18H,3,5-8H2/t11-/m1/s1
InChIKeyBKASOPYQODPRIB-LLVKDONJSA-N
MW285.72 g/mol
LogP2.48
Rot. Bonds3

About (3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile

(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171306955) has the molecular formula C13H14ClF2N3 and a molecular weight of 285.72 g/mol. Its IUPAC name is (3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
PubChem CID171306955
Molecular FormulaC13H14ClF2N3
Molecular Weight285.72 g/mol
Exact Mass285.08
IUPAC Name(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1
InChIInChI=1S/C13H14ClF2N3/c14-13-10(16)2-1-9(15)12(13)11(3-4-17)19-7-5-18-6-8-19/h1-2,11,18H,3,5-8H2/t11-/m1/s1
InChIKeyBKASOPYQODPRIB-LLVKDONJSA-N
XLogP2.48
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.72
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(4-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307018
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182007
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171292643
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182629
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)propyl]piperazine
CID 171171548
(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile
CID 171307072
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171171568
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173922
(3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171305748
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171166241
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173923
(3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306948

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile (CID 171306955) is (3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile is N#CC[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1.
What is the InChIKey of (3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is BKASOPYQODPRIB-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14ClF2N3/c14-13-10(16)2-1-9(15)12(13)11(3-4-17)19-7-5-18-6-8-19/h1-2,11,18H,3,5-8H2/t11-/m1/s1.
What are the key properties of (3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile?
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 285.72 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171306955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).