2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile

C16H15FN2O — CID 43772247

IUPAC2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile
SMILESCc1ccc(NCc2ccccc2OCC#N)c(F)c1
InChIInChI=1S/C16H15FN2O/c1-12-6-7-15(14(17)10-12)19-11-13-4-2-3-5-16(13)20-9-8-18/h2-7,10,19H,9,11H2,1H3
InChIKeyWSHVVJYDBDRPBT-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.65
Rot. Bonds5

About 2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile

2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile (PubChem CID 43772247) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile
PubChem CID43772247
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile
SMILESCc1ccc(NCc2ccccc2OCC#N)c(F)c1
InChIInChI=1S/C16H15FN2O/c1-12-6-7-15(14(17)10-12)19-11-13-4-2-3-5-16(13)20-9-8-18/h2-7,10,19H,9,11H2,1H3
InChIKeyWSHVVJYDBDRPBT-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-fluoro-4-methylanilino)methyl]benzonitrile
CID 28879330
2-[2-[(3,5-dimethylanilino)methyl]phenoxy]acetonitrile
CID 43763950
2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28968124
N-[(2-ethylphenyl)methyl]-2-fluoro-4-methylaniline
CID 63422204
2-[2-[(2-bromo-4-chloroanilino)methyl]phenoxy]acetonitrile
CID 81262587
2-[2-[(5-chloro-2-methoxyanilino)methyl]phenoxy]acetonitrile
CID 43760955
2-[2-[(3-bromo-2-methylanilino)methyl]phenoxy]acetonitrile
CID 107629996
N-[(2-chlorophenyl)methyl]-2-fluoro-4-methylaniline
CID 28879324
2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile
CID 104775999
2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile
CID 107571945
2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile
CID 107572613
2-[2-[(4-bromo-2,6-dimethylanilino)methyl]phenoxy]acetonitrile
CID 60944557

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile (CID 43772247) is 2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile is Cc1ccc(NCc2ccccc2OCC#N)c(F)c1.
What is the InChIKey of 2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile?
The InChIKey is WSHVVJYDBDRPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c1-12-6-7-15(14(17)10-12)19-11-13-4-2-3-5-16(13)20-9-8-18/h2-7,10,19H,9,11H2,1H3.
What are the key properties of 2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile?
2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile has a molecular weight of 270.31 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 2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43772247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).