2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile

C12H14ClFN2 — CID 115129465

IUPAC2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile
SMILESCN(Cc1ccc(F)c(Cl)c1)C(C)(C)C#N
InChIInChI=1S/C12H14ClFN2/c1-12(2,8-15)16(3)7-9-4-5-11(14)10(13)6-9/h4-6H,7H2,1-3H3
InChIKeyHEFKROWTWQKDFB-UHFFFAOYSA-N
MW240.71 g/mol
LogP3.21
Rot. Bonds3

About 2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile

2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile (PubChem CID 115129465) has the molecular formula C12H14ClFN2 and a molecular weight of 240.71 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile
PubChem CID115129465
Molecular FormulaC12H14ClFN2
Molecular Weight240.71 g/mol
Exact Mass240.08
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile
SMILESCN(Cc1ccc(F)c(Cl)c1)C(C)(C)C#N
InChIInChI=1S/C12H14ClFN2/c1-12(2,8-15)16(3)7-9-4-5-11(14)10(13)6-9/h4-6H,7H2,1-3H3
InChIKeyHEFKROWTWQKDFB-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile
CID 103041867
1-(3-chloro-4-fluorophenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263220
N'-[(3-chloro-4-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 81155297
4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
CID 103038289
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide
CID 115181647
3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 103885131
N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166420
1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 103040194
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-N-methylpropanamide
CID 115152939
N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139194
4-(3-chloro-4-fluorophenyl)-2-methylbutan-2-ol
CID 82471704
1-(3-chloro-4-fluorophenyl)-N,2-dimethylpropan-2-amine
CID 82649708

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile (CID 115129465) is 2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile is CN(Cc1ccc(F)c(Cl)c1)C(C)(C)C#N.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile?
The InChIKey is HEFKROWTWQKDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2/c1-12(2,8-15)16(3)7-9-4-5-11(14)10(13)6-9/h4-6H,7H2,1-3H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile?
2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile has a molecular weight of 240.71 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 115129465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).