(2S)-2-(2-chloro-6-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile

C15H17ClFN3O — CID 96519828

IUPAC(2S)-2-(2-chloro-6-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
SMILESCCC(=O)N1CCN([C@H](C#N)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C15H17ClFN3O/c1-2-14(21)20-8-6-19(7-9-20)13(10-18)15-11(16)4-3-5-12(15)17/h3-5,13H,2,6-9H2,1H3/t13-/m1/s1
InChIKeyMWSHUWBRKRCVEH-CYBMUJFWSA-N
MW309.77 g/mol
LogP2.60
Rot. Bonds3

About (2S)-2-(2-chloro-6-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile

(2S)-2-(2-chloro-6-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile (PubChem CID 96519828) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is (2S)-2-(2-chloro-6-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-(2-chloro-6-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
PubChem CID96519828
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC Name(2S)-2-(2-chloro-6-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
SMILESCCC(=O)N1CCN([C@H](C#N)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C15H17ClFN3O/c1-2-14(21)20-8-6-19(7-9-20)13(10-18)15-11(16)4-3-5-12(15)17/h3-5,13H,2,6-9H2,1H3/t13-/m1/s1
InChIKeyMWSHUWBRKRCVEH-CYBMUJFWSA-N
XLogP2.60
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-6-fluorophenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile
CID 112539558
2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
CID 110349764
3-[[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 100683786
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337903
1-[4-(2,6-difluorophenyl)piperazin-1-yl]propan-1-one
CID 113081212
2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337858
2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 43334022
2-(4-chlorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetonitrile
CID 110350186
2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337429
ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate
CID 64540330
(2R)-2-amino-2-(2-chloro-6-fluorophenyl)acetonitrile
CID 28700571
ethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate
CID 112500791

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-6-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile?
The IUPAC name of (2S)-2-(2-chloro-6-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile (CID 96519828) is (2S)-2-(2-chloro-6-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for (2S)-2-(2-chloro-6-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile?
The canonical SMILES for (2S)-2-(2-chloro-6-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile is CCC(=O)N1CCN([C@H](C#N)c2c(F)cccc2Cl)CC1.
What is the InChIKey of (2S)-2-(2-chloro-6-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile?
The InChIKey is MWSHUWBRKRCVEH-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c1-2-14(21)20-8-6-19(7-9-20)13(10-18)15-11(16)4-3-5-12(15)17/h3-5,13H,2,6-9H2,1H3/t13-/m1/s1.
What are the key properties of (2S)-2-(2-chloro-6-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile?
(2S)-2-(2-chloro-6-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile has a molecular weight of 309.77 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-6-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 96519828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).