2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]acetonitrile

C14H16ClFN2 — CID 117044806

IUPAC2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]acetonitrile
SMILESN#CCC1CCN(Cc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C14H16ClFN2/c15-13-1-2-14(16)12(9-13)10-18-7-4-11(3-6-17)5-8-18/h1-2,9,11H,3-5,7-8,10H2
InChIKeyJMLXQUOJCRXFAY-UHFFFAOYSA-N
MW266.75 g/mol
LogP3.60
Rot. Bonds3

About 2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]acetonitrile

2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]acetonitrile (PubChem CID 117044806) has the molecular formula C14H16ClFN2 and a molecular weight of 266.75 g/mol. Its IUPAC name is 2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]acetonitrile
PubChem CID117044806
Molecular FormulaC14H16ClFN2
Molecular Weight266.75 g/mol
Exact Mass266.10
IUPAC Name2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]acetonitrile
SMILESN#CCC1CCN(Cc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C14H16ClFN2/c15-13-1-2-14(16)12(9-13)10-18-7-4-11(3-6-17)5-8-18/h1-2,9,11H,3-5,7-8,10H2
InChIKeyJMLXQUOJCRXFAY-UHFFFAOYSA-N
XLogP3.60
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid
CID 114866899
4-(2-bromoethoxy)-1-[(5-chloro-2-fluorophenyl)methyl]piperidine
CID 103050043
2-[1-(2,4-dichlorophenyl)piperidin-4-yl]acetonitrile
CID 117003663
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 114858032
1-[(5-chloro-2-fluorophenyl)methyl]azetidin-3-amine
CID 114857925
4-fluoro-3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63248960
1-[(5-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)azetidine
CID 130531144
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988
4-(chloromethyl)-1-[(2,4-dichlorophenyl)methyl]piperidine
CID 63387554
1-[3-[(4-ethylpiperidin-1-yl)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107453627
2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728723
[1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119909746

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]acetonitrile (CID 117044806) is 2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]acetonitrile is N#CCC1CCN(Cc2cc(Cl)ccc2F)CC1.
What is the InChIKey of 2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]acetonitrile?
The InChIKey is JMLXQUOJCRXFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2/c15-13-1-2-14(16)12(9-13)10-18-7-4-11(3-6-17)5-8-18/h1-2,9,11H,3-5,7-8,10H2.
What are the key properties of 2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]acetonitrile?
2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]acetonitrile has a molecular weight of 266.75 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 117044806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).