2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile

C12H14ClFN2 — CID 115130338

IUPAC2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile
SMILESCc1cc(Cl)c(CN(C)C(C)C#N)cc1F
InChIInChI=1S/C12H14ClFN2/c1-8-4-11(13)10(5-12(8)14)7-16(3)9(2)6-15/h4-5,9H,7H2,1-3H3
InChIKeyLPJMDAVWVMBONX-UHFFFAOYSA-N
MW240.71 g/mol
LogP3.13
Rot. Bonds3

About 2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile

2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile (PubChem CID 115130338) has the molecular formula C12H14ClFN2 and a molecular weight of 240.71 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile.

Molecular Properties

Compound Name2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile
PubChem CID115130338
Molecular FormulaC12H14ClFN2
Molecular Weight240.71 g/mol
Exact Mass240.08
IUPAC Name2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile
SMILESCc1cc(Cl)c(CN(C)C(C)C#N)cc1F
InChIInChI=1S/C12H14ClFN2/c1-8-4-11(13)10(5-12(8)14)7-16(3)9(2)6-15/h4-5,9H,7H2,1-3H3
InChIKeyLPJMDAVWVMBONX-UHFFFAOYSA-N
XLogP3.13
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.71
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile
CID 55207540
3-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile
CID 115234184
N-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine
CID 115262157
2-[(2-chlorophenyl)methyl-methylamino]propanenitrile
CID 60646463
2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile
CID 115130320
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 60699813
1-chloro-4-fluoro-2-(fluoromethyl)-5-methylbenzene
CID 131118728
2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115133504
N-[(4-chloro-5-fluoro-2-methylphenyl)methyl]-N-methylhydroxylamine
CID 84777598
3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea
CID 115192854
N'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 117045150
2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile
CID 116913770

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile?
The IUPAC name of 2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile (CID 115130338) is 2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile.
What is the SMILES notation for 2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile?
The canonical SMILES for 2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile is Cc1cc(Cl)c(CN(C)C(C)C#N)cc1F.
What is the InChIKey of 2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile?
The InChIKey is LPJMDAVWVMBONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2/c1-8-4-11(13)10(5-12(8)14)7-16(3)9(2)6-15/h4-5,9H,7H2,1-3H3.
What are the key properties of 2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile?
2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile has a molecular weight of 240.71 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile is sourced from PubChem (CID 115130338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).