3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile

C11H12ClFN2 — CID 104586886

IUPAC3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile
SMILESCC(CC#N)NCc1cc(Cl)ccc1F
InChIInChI=1S/C11H12ClFN2/c1-8(4-5-14)15-7-9-6-10(12)2-3-11(9)13/h2-3,6,8,15H,4,7H2,1H3
InChIKeyGVXLHCURZUZKTK-UHFFFAOYSA-N
MW226.68 g/mol
LogP2.87
Rot. Bonds4

About 3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile

3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile (PubChem CID 104586886) has the molecular formula C11H12ClFN2 and a molecular weight of 226.68 g/mol. Its IUPAC name is 3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile
PubChem CID104586886
Molecular FormulaC11H12ClFN2
Molecular Weight226.68 g/mol
Exact Mass226.07
IUPAC Name3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile
SMILESCC(CC#N)NCc1cc(Cl)ccc1F
InChIInChI=1S/C11H12ClFN2/c1-8(4-5-14)15-7-9-6-10(12)2-3-11(9)13/h2-3,6,8,15H,4,7H2,1H3
InChIKeyGVXLHCURZUZKTK-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile
CID 104586862
4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine
CID 103050046
N-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine
CID 115762436
N-[(5-chloro-2-fluorophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 115762374
N-[(5-chloro-2-fluorophenyl)methyl]-4-methylhexan-2-amine
CID 114842422
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 114842197
3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile
CID 61016435
4-[3-[(5-chloro-2-fluorophenyl)methylamino]butyl]phenol
CID 115762242
3-(3-chloro-4-fluoroanilino)butanenitrile
CID 78956352
5-chloro-N-(1-cyanopropan-2-yl)-2-fluorobenzamide
CID 62090270
(2R)-2-N-[(4-chloro-2-fluorophenyl)methyl]propane-1,2-diamine
CID 104868033
4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 83178013

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile?
The IUPAC name of 3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile (CID 104586886) is 3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile.
What is the SMILES notation for 3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile?
The canonical SMILES for 3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile is CC(CC#N)NCc1cc(Cl)ccc1F.
What is the InChIKey of 3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile?
The InChIKey is GVXLHCURZUZKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2/c1-8(4-5-14)15-7-9-6-10(12)2-3-11(9)13/h2-3,6,8,15H,4,7H2,1H3.
What are the key properties of 3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile?
3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile has a molecular weight of 226.68 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile is sourced from PubChem (CID 104586886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).