2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile

C11H12ClFN2 — CID 55207540

IUPAC2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile
SMILESCC(C#N)N(C)Cc1ccc(F)cc1Cl
InChIInChI=1S/C11H12ClFN2/c1-8(6-14)15(2)7-9-3-4-10(13)5-11(9)12/h3-5,8H,7H2,1-2H3
InChIKeyWZZZBMRMWOYECU-UHFFFAOYSA-N
MW226.68 g/mol
LogP2.82
Rot. Bonds3

About 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile

2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile (PubChem CID 55207540) has the molecular formula C11H12ClFN2 and a molecular weight of 226.68 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile
PubChem CID55207540
Molecular FormulaC11H12ClFN2
Molecular Weight226.68 g/mol
Exact Mass226.07
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile
SMILESCC(C#N)N(C)Cc1ccc(F)cc1Cl
InChIInChI=1S/C11H12ClFN2/c1-8(6-14)15(2)7-9-3-4-10(13)5-11(9)12/h3-5,8H,7H2,1-2H3
InChIKeyWZZZBMRMWOYECU-UHFFFAOYSA-N
XLogP2.82
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile
CID 115130338
2-[(2-chlorophenyl)methyl-methylamino]propanenitrile
CID 60646463
3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile
CID 54996547
3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 76987512
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 60699813
4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol
CID 115665893
N,N'-bis[(2-chloro-4-fluorophenyl)methyl]-N,N'-dimethyloxamide
CID 166179956
N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 55002463
(3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 94828068
2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile
CID 115130320
2-[(2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 60646378
3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 55183128

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile (CID 55207540) is 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile is CC(C#N)N(C)Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile?
The InChIKey is WZZZBMRMWOYECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2/c1-8(6-14)15(2)7-9-3-4-10(13)5-11(9)12/h3-5,8H,7H2,1-2H3.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile?
2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile has a molecular weight of 226.68 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile is sourced from PubChem (CID 55207540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).