2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzonitrile

C16H14ClFN2 — CID 63668363

IUPAC2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzonitrile
SMILESCC(c1cccc(Cl)c1)N(C)c1ccc(F)cc1C#N
InChIInChI=1S/C16H14ClFN2/c1-11(12-4-3-5-14(17)8-12)20(2)16-7-6-15(18)9-13(16)10-19/h3-9,11H,1-2H3
InChIKeyJINIYXMWWOPNNZ-UHFFFAOYSA-N
MW288.75 g/mol
LogP4.55
Rot. Bonds3

About 2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzonitrile

2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzonitrile (PubChem CID 63668363) has the molecular formula C16H14ClFN2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzonitrile
PubChem CID63668363
Molecular FormulaC16H14ClFN2
Molecular Weight288.75 g/mol
Exact Mass288.08
IUPAC Name2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzonitrile
SMILESCC(c1cccc(Cl)c1)N(C)c1ccc(F)cc1C#N
InChIInChI=1S/C16H14ClFN2/c1-11(12-4-3-5-14(17)8-12)20(2)16-7-6-15(18)9-13(16)10-19/h3-9,11H,1-2H3
InChIKeyJINIYXMWWOPNNZ-UHFFFAOYSA-N
XLogP4.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-Chlorophenyl)-3-(4-(dimethylamino)phenyl)acrylonitrile
CID 5858764
2-(5-Chloro-2-methylanilino)-2-phenylacetonitrile
CID 2732646
2-(2-Chlorophenyl)-3-(4-(dimethylamino)phenyl)acrylonitrile
CID 926414
p-Dimethylaminobenzylidene-p-chlorophenylacetonitrile
CID 820254
2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 44530824
5H-Dibenz(b,f)azepine, 8-chloro-10-(2-(dimethylamino)ethyl)-5-methyl-
CID 207674
5H-Dibenz(b,f)azepine, 2-chloro-10-(2-(dimethylamino)ethyl)-5-methyl-
CID 207675
2-(2,6-Dichlorophenyl)-3-(4-(dimethylamino)phenyl)acrylonitrile
CID 5791161
2-[2-(4-Chlorophenyl)ethylamino]-6-fluorobenzonitrile
CID 2805088
alpha-(5-Chloro-1-indolinyl)-m-tolunitrile
CID 13324713
3-[(1R)-1-(4-chloro-N-ethyl-3-methylanilino)ethyl]benzonitrile
CID 118349300
1,3-Propanediamine, N-(4-chloro-2-methylphenyl)-N',N'-dimethyl-N-(2-methylphenyl)-, monohydrochloride
CID 3049259

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzonitrile (CID 63668363) is 2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzonitrile is CC(c1cccc(Cl)c1)N(C)c1ccc(F)cc1C#N.
What is the InChIKey of 2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzonitrile?
The InChIKey is JINIYXMWWOPNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2/c1-11(12-4-3-5-14(17)8-12)20(2)16-7-6-15(18)9-13(16)10-19/h3-9,11H,1-2H3.
What are the key properties of 2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzonitrile?
2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzonitrile has a molecular weight of 288.75 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 63668363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).