2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile

C15H12ClFN2O — CID 43786107

IUPAC2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(CNc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C15H12ClFN2O/c16-14-6-3-12(9-15(14)17)19-10-11-1-4-13(5-2-11)20-8-7-18/h1-6,9,19H,8,10H2
InChIKeyNPFNOABXINBWID-UHFFFAOYSA-N
MW290.73 g/mol
LogP3.99
Rot. Bonds5

About 2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile

2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile (PubChem CID 43786107) has the molecular formula C15H12ClFN2O and a molecular weight of 290.73 g/mol. Its IUPAC name is 2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile
PubChem CID43786107
Molecular FormulaC15H12ClFN2O
Molecular Weight290.73 g/mol
Exact Mass290.06
IUPAC Name2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(CNc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C15H12ClFN2O/c16-14-6-3-12(9-15(14)17)19-10-11-1-4-13(5-2-11)20-8-7-18/h1-6,9,19H,8,10H2
InChIKeyNPFNOABXINBWID-UHFFFAOYSA-N
XLogP3.99
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43781724
2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile
CID 43764961
2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile
CID 63051864
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-fluoroaniline
CID 43721394
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile
CID 43769041
3,4-dichloro-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 23789762
4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 43721327
2-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]acetonitrile
CID 102794503
2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile
CID 28653376
3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 28830718
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol
CID 43721424

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile (CID 43786107) is 2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile is N#CCOc1ccc(CNc2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile?
The InChIKey is NPFNOABXINBWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O/c16-14-6-3-12(9-15(14)17)19-10-11-1-4-13(5-2-11)20-8-7-18/h1-6,9,19H,8,10H2.
What are the key properties of 2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile?
2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile has a molecular weight of 290.73 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43786107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).