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

C16H14ClFN2O — CID 107880592

IUPAC5-[[(2-chloro-6-methoxyphenyl)methylamino]methyl]-2-fluorobenzonitrile
SMILESCOc1cccc(Cl)c1CNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C16H14ClFN2O/c1-21-16-4-2-3-14(17)13(16)10-20-9-11-5-6-15(18)12(7-11)8-19/h2-7,20H,9-10H2,1H3
InChIKeyPCOKVQQEPGNNLH-UHFFFAOYSA-N
MW304.75 g/mol
LogP3.65
Rot. Bonds5

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

5-[[(2-chloro-6-methoxyphenyl)methylamino]methyl]-2-fluorobenzonitrile (PubChem CID 107880592) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is 5-[[(2-chloro-6-methoxyphenyl)methylamino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[(2-chloro-6-methoxyphenyl)methylamino]methyl]-2-fluorobenzonitrile
PubChem CID107880592
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name5-[[(2-chloro-6-methoxyphenyl)methylamino]methyl]-2-fluorobenzonitrile
SMILESCOc1cccc(Cl)c1CNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C16H14ClFN2O/c1-21-16-4-2-3-14(17)13(16)10-20-9-11-5-6-15(18)12(7-11)8-19/h2-7,20H,9-10H2,1H3
InChIKeyPCOKVQQEPGNNLH-UHFFFAOYSA-N
XLogP3.65
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-chloro-6-methoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 103292573
5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756629
5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile
CID 107882638
2-fluoro-5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]benzonitrile
CID 107880215
2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 103860002
2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile
CID 107880030
2-[(2-chloro-6-methoxyphenyl)methylamino]-5-methylbenzonitrile
CID 107927942
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339
N-[(2-chloro-6-methoxyphenyl)methyl]-1-(5-methyl-3-pyridinyl)methanamine
CID 103864362
2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466691
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 60615931
5-[[2-chloro-6-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107879775

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-chloro-6-methoxyphenyl)methylamino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[(2-chloro-6-methoxyphenyl)methylamino]methyl]-2-fluorobenzonitrile (CID 107880592) is 5-[[(2-chloro-6-methoxyphenyl)methylamino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[(2-chloro-6-methoxyphenyl)methylamino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[(2-chloro-6-methoxyphenyl)methylamino]methyl]-2-fluorobenzonitrile is COc1cccc(Cl)c1CNCc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[[(2-chloro-6-methoxyphenyl)methylamino]methyl]-2-fluorobenzonitrile?
The InChIKey is PCOKVQQEPGNNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c1-21-16-4-2-3-14(17)13(16)10-20-9-11-5-6-15(18)12(7-11)8-19/h2-7,20H,9-10H2,1H3.
What are the key properties of 5-[[(2-chloro-6-methoxyphenyl)methylamino]methyl]-2-fluorobenzonitrile?
5-[[(2-chloro-6-methoxyphenyl)methylamino]methyl]-2-fluorobenzonitrile has a molecular weight of 304.75 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-chloro-6-methoxyphenyl)methylamino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107880592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).