2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile

C16H14ClFN2O — CID 55432021

IUPAC2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile
SMILESCOc1ccc(Cl)cc1CN(C)c1cccc(F)c1C#N
InChIInChI=1S/C16H14ClFN2O/c1-20(15-5-3-4-14(18)13(15)9-19)10-11-8-12(17)6-7-16(11)21-2/h3-8H,10H2,1-2H3
InChIKeySYZCVQXMABAJMI-UHFFFAOYSA-N
MW304.75 g/mol
LogP4.00
Rot. Bonds4

About 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile

2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile (PubChem CID 55432021) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile
PubChem CID55432021
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile
SMILESCOc1ccc(Cl)cc1CN(C)c1cccc(F)c1C#N
InChIInChI=1S/C16H14ClFN2O/c1-20(15-5-3-4-14(18)13(15)9-19)10-11-8-12(17)6-7-16(11)21-2/h3-8H,10H2,1-2H3
InChIKeySYZCVQXMABAJMI-UHFFFAOYSA-N
XLogP4.00
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-[(4-fluorophenyl)methyl-methylamino]benzonitrile
CID 78911019
2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile
CID 133383913
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 60699813
4-chloro-2-[(2-methoxy-N-methylanilino)methyl]phenol
CID 82978276
2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile
CID 47281438
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile
CID 33482990
2-[(5-bromofuran-2-yl)methyl-methylamino]-6-fluorobenzonitrile
CID 55680940
2-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 78911103
N-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide
CID 30857850
2-(2-cyano-3-fluoro-N-methylanilino)acetic acid
CID 79015712
2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile
CID 47406299
2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile
CID 78911727

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile (CID 55432021) is 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile is COc1ccc(Cl)cc1CN(C)c1cccc(F)c1C#N.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile?
The InChIKey is SYZCVQXMABAJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c1-20(15-5-3-4-14(18)13(15)9-19)10-11-8-12(17)6-7-16(11)21-2/h3-8H,10H2,1-2H3.
What are the key properties of 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile?
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile has a molecular weight of 304.75 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 55432021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).