2-[4-(3-chloro-5-fluorophenyl)piperidin-4-yl]acetonitrile

C13H14ClFN2 — CID 174494905

IUPAC2-[4-(3-chloro-5-fluorophenyl)piperidin-4-yl]acetonitrile
SMILESN#CCC1(c2cc(F)cc(Cl)c2)CCNCC1
InChIInChI=1S/C13H14ClFN2/c14-11-7-10(8-12(15)9-11)13(1-4-16)2-5-17-6-3-13/h7-9,17H,1-3,5-6H2
InChIKeyJXYCGVQSZDUOHO-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.01
Rot. Bonds2

About 2-[4-(3-chloro-5-fluorophenyl)piperidin-4-yl]acetonitrile

2-[4-(3-chloro-5-fluorophenyl)piperidin-4-yl]acetonitrile (PubChem CID 174494905) has the molecular formula C13H14ClFN2 and a molecular weight of 252.72 g/mol. Its IUPAC name is 2-[4-(3-chloro-5-fluorophenyl)piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-chloro-5-fluorophenyl)piperidin-4-yl]acetonitrile
PubChem CID174494905
Molecular FormulaC13H14ClFN2
Molecular Weight252.72 g/mol
Exact Mass252.08
IUPAC Name2-[4-(3-chloro-5-fluorophenyl)piperidin-4-yl]acetonitrile
SMILESN#CCC1(c2cc(F)cc(Cl)c2)CCNCC1
InChIInChI=1S/C13H14ClFN2/c14-11-7-10(8-12(15)9-11)13(1-4-16)2-5-17-6-3-13/h7-9,17H,1-3,5-6H2
InChIKeyJXYCGVQSZDUOHO-UHFFFAOYSA-N
XLogP3.01
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-dichlorophenyl)-3-(fluoromethyl)pyrrolidine
CID 91039947
2-[4-(3-methoxyphenyl)piperidin-4-yl]acetonitrile
CID 174481601
3-(3,5-dichlorophenyl)-3-fluoropyrrolidine
CID 25143664
4-[3-fluoro-5-(trifluoromethyl)phenyl]piperidine-4-carbonitrile
CID 23149988
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile
CID 3132827
4-(4-chloro-2-fluorophenyl)piperidine-4-carbonitrile;hydrochloride
CID 67531755
4-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carbonitrile;hydrochloride
CID 155344158
2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetonitrile
CID 3100237
1-chloro-3,5-difluorobenzene
CID 159732874
1-(3,5-difluorophenyl)cyclopropane-1-carbonitrile
CID 53402677
ethane;2-(4-methylpiperidin-4-yl)acetonitrile
CID 144903240
4-[3-chloro-5-[1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]phenyl]benzonitrile
CID 58993592

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-5-fluorophenyl)piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[4-(3-chloro-5-fluorophenyl)piperidin-4-yl]acetonitrile (CID 174494905) is 2-[4-(3-chloro-5-fluorophenyl)piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-chloro-5-fluorophenyl)piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-chloro-5-fluorophenyl)piperidin-4-yl]acetonitrile is N#CCC1(c2cc(F)cc(Cl)c2)CCNCC1.
What is the InChIKey of 2-[4-(3-chloro-5-fluorophenyl)piperidin-4-yl]acetonitrile?
The InChIKey is JXYCGVQSZDUOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2/c14-11-7-10(8-12(15)9-11)13(1-4-16)2-5-17-6-3-13/h7-9,17H,1-3,5-6H2.
What are the key properties of 2-[4-(3-chloro-5-fluorophenyl)piperidin-4-yl]acetonitrile?
2-[4-(3-chloro-5-fluorophenyl)piperidin-4-yl]acetonitrile has a molecular weight of 252.72 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-5-fluorophenyl)piperidin-4-yl]acetonitrile is sourced from PubChem (CID 174494905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).