2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile

C13H15ClFN3 — CID 117004802

IUPAC2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile
SMILESN#CCNC1CCCN(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C13H15ClFN3/c14-12-8-11(3-4-13(12)15)18-7-1-2-10(9-18)17-6-5-16/h3-4,8,10,17H,1-2,6-7,9H2
InChIKeyIJSGZOBXHRWBQO-UHFFFAOYSA-N
MW267.73 g/mol
LogP2.56
Rot. Bonds3

About 2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile

2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile (PubChem CID 117004802) has the molecular formula C13H15ClFN3 and a molecular weight of 267.73 g/mol. Its IUPAC name is 2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile
PubChem CID117004802
Molecular FormulaC13H15ClFN3
Molecular Weight267.73 g/mol
Exact Mass267.09
IUPAC Name2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile
SMILESN#CCNC1CCCN(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C13H15ClFN3/c14-12-8-11(3-4-13(12)15)18-7-1-2-10(9-18)17-6-5-16/h3-4,8,10,17H,1-2,6-7,9H2
InChIKeyIJSGZOBXHRWBQO-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004666
2-[[1-(4-chloro-2-methylphenyl)piperidin-3-yl]amino]acetonitrile
CID 117004800
2-[[1-(3,5-dimethylphenyl)piperidin-3-yl]amino]acetonitrile
CID 117004784
2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004659
(3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine
CID 97340201
1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine
CID 90124019
N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-5-methylpyrimidin-2-amine
CID 133438905
1-(4-bromo-3-chlorophenyl)-N-methylpiperidin-3-amine
CID 107617221
2-(3-chloro-4-fluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79940057
1-(4-bromo-3-fluorophenyl)-N-propylpiperidin-3-amine
CID 65437234
2-[1-(3-chloro-4-methoxyphenyl)piperidin-3-yl]acetonitrile
CID 117026085
3-chloro-5-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile
CID 133438925

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile?
The IUPAC name of 2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile (CID 117004802) is 2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile?
The canonical SMILES for 2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile is N#CCNC1CCCN(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile?
The InChIKey is IJSGZOBXHRWBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c14-12-8-11(3-4-13(12)15)18-7-1-2-10(9-18)17-6-5-16/h3-4,8,10,17H,1-2,6-7,9H2.
What are the key properties of 2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile?
2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile has a molecular weight of 267.73 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile is sourced from PubChem (CID 117004802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).