2-fluoro-3-[[3-(methoxymethyl)anilino]methyl]benzonitrile

C16H15FN2O — CID 107114498

IUPAC2-fluoro-3-[[3-(methoxymethyl)anilino]methyl]benzonitrile
SMILESCOCc1cccc(NCc2cccc(C#N)c2F)c1
InChIInChI=1S/C16H15FN2O/c1-20-11-12-4-2-7-15(8-12)19-10-14-6-3-5-13(9-18)16(14)17/h2-8,19H,10-11H2,1H3
InChIKeyQWLNANMLLARUOF-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.46
Rot. Bonds5

About 2-fluoro-3-[[3-(methoxymethyl)anilino]methyl]benzonitrile

2-fluoro-3-[[3-(methoxymethyl)anilino]methyl]benzonitrile (PubChem CID 107114498) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-fluoro-3-[[3-(methoxymethyl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[3-(methoxymethyl)anilino]methyl]benzonitrile
PubChem CID107114498
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name2-fluoro-3-[[3-(methoxymethyl)anilino]methyl]benzonitrile
SMILESCOCc1cccc(NCc2cccc(C#N)c2F)c1
InChIInChI=1S/C16H15FN2O/c1-20-11-12-4-2-7-15(8-12)19-10-14-6-3-5-13(9-18)16(14)17/h2-8,19H,10-11H2,1H3
InChIKeyQWLNANMLLARUOF-UHFFFAOYSA-N
XLogP3.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(methoxymethyl)anilino]methyl]pyridine-2-carbonitrile
CID 62895073
4-[[3-(methoxymethyl)anilino]methyl]benzonitrile
CID 43672139
4-[[3-(methoxymethyl)anilino]methyl]benzene-1,3-diol
CID 43672155
3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile
CID 103913700
N-[(5-bromo-2-fluorophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672063
N-benzyl-3-(methoxymethyl)aniline
CID 43672166
5-fluoro-2-[3-(methoxymethyl)anilino]benzonitrile
CID 63669379
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(methoxymethyl)aniline
CID 43672051
N-[(4-chloro-2-methylphenyl)methyl]-3-(methoxymethyl)aniline
CID 104854025
N-[(3-bromo-4-fluorophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672204
3-(methoxymethyl)-N-[(2-methoxy-5-methylphenyl)methyl]aniline
CID 43672260

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[3-(methoxymethyl)anilino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[3-(methoxymethyl)anilino]methyl]benzonitrile (CID 107114498) is 2-fluoro-3-[[3-(methoxymethyl)anilino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[3-(methoxymethyl)anilino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[3-(methoxymethyl)anilino]methyl]benzonitrile is COCc1cccc(NCc2cccc(C#N)c2F)c1.
What is the InChIKey of 2-fluoro-3-[[3-(methoxymethyl)anilino]methyl]benzonitrile?
The InChIKey is QWLNANMLLARUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c1-20-11-12-4-2-7-15(8-12)19-10-14-6-3-5-13(9-18)16(14)17/h2-8,19H,10-11H2,1H3.
What are the key properties of 2-fluoro-3-[[3-(methoxymethyl)anilino]methyl]benzonitrile?
2-fluoro-3-[[3-(methoxymethyl)anilino]methyl]benzonitrile has a molecular weight of 270.31 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[3-(methoxymethyl)anilino]methyl]benzonitrile is sourced from PubChem (CID 107114498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).