2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile

C11H12ClFN2 — CID 81145776

IUPAC2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile
SMILESCCCNC(C#N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClFN2/c1-2-5-15-11(7-14)8-3-4-10(13)9(12)6-8/h3-4,6,11,15H,2,5H2,1H3
InChIKeyJIBYKTOIHDMAMD-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.04
Rot. Bonds4

About 2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile

2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile (PubChem CID 81145776) has the molecular formula C11H12ClFN2 and a molecular weight of 226.68 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile
PubChem CID81145776
Molecular FormulaC11H12ClFN2
Molecular Weight226.68 g/mol
Exact Mass226.07
IUPAC Name2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile
SMILESCCCNC(C#N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClFN2/c1-2-5-15-11(7-14)8-3-4-10(13)9(12)6-8/h3-4,6,11,15H,2,5H2,1H3
InChIKeyJIBYKTOIHDMAMD-UHFFFAOYSA-N
XLogP3.04
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetonitrile
CID 62121158
2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile
CID 43115216
2-(4-fluorophenyl)-2-(propylamino)acetonitrile
CID 43115180
2-(3,4-difluorophenyl)-2-(ethylamino)acetonitrile
CID 43115122
N-[(3-chloro-4-fluorophenyl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 82874215
2-(4-fluoro-3-methylphenyl)-2-(2-hydroxyethylamino)acetonitrile
CID 62587497
2-(2-bromo-5-chlorophenyl)-2-(propylamino)acetonitrile
CID 66157448
3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile
CID 43207707
2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62355288
N-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 63087158
N-[(3-chloro-4-fluorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 63155972
N-[(3-chloro-4-fluorophenyl)-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 63418754

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile (CID 81145776) is 2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile is CCCNC(C#N)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile?
The InChIKey is JIBYKTOIHDMAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2/c1-2-5-15-11(7-14)8-3-4-10(13)9(12)6-8/h3-4,6,11,15H,2,5H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile?
2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile has a molecular weight of 226.68 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile is sourced from PubChem (CID 81145776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).