3-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile

C14H18ClFN2 — CID 115234184

IUPAC3-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile
SMILESCc1cc(Cl)c(CN(C)CC(C)(C)C#N)cc1F
InChIInChI=1S/C14H18ClFN2/c1-10-5-12(15)11(6-13(10)16)7-18(4)9-14(2,3)8-17/h5-6H,7,9H2,1-4H3
InChIKeyFGXHUPZVOYGEIS-UHFFFAOYSA-N
MW268.76 g/mol
LogP3.77
Rot. Bonds4

About 3-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile

3-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile (PubChem CID 115234184) has the molecular formula C14H18ClFN2 and a molecular weight of 268.76 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile
PubChem CID115234184
Molecular FormulaC14H18ClFN2
Molecular Weight268.76 g/mol
Exact Mass268.11
IUPAC Name3-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile
SMILESCc1cc(Cl)c(CN(C)CC(C)(C)C#N)cc1F
InChIInChI=1S/C14H18ClFN2/c1-10-5-12(15)11(6-13(10)16)7-18(4)9-14(2,3)8-17/h5-6H,7,9H2,1-4H3
InChIKeyFGXHUPZVOYGEIS-UHFFFAOYSA-N
XLogP3.77
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 117045150
N-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine
CID 115262157
2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile
CID 115130338
2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115133504
4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid
CID 117045167
1-chloro-4-fluoro-2-(fluoromethyl)-5-methylbenzene
CID 131118728
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-methyl-2-pyrrolidin-3-ylethanamine
CID 117045174
N-[2-(2-chloro-5-fluoro-4-methylphenyl)ethyl]-2-hydroxy-N-methylacetamide
CID 115140243
(5-chloro-2-fluorophenyl)methyl-methylcyanamide
CID 117043375
2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile
CID 84782008

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile (CID 115234184) is 3-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile is Cc1cc(Cl)c(CN(C)CC(C)(C)C#N)cc1F.
What is the InChIKey of 3-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile?
The InChIKey is FGXHUPZVOYGEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2/c1-10-5-12(15)11(6-13(10)16)7-18(4)9-14(2,3)8-17/h5-6H,7,9H2,1-4H3.
What are the key properties of 3-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile?
3-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile has a molecular weight of 268.76 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 115234184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).