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

C15H12BrFN2O — CID 104775999

IUPAC2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNc1ccc(F)c(Br)c1
InChIInChI=1S/C15H12BrFN2O/c16-13-9-12(5-6-14(13)17)19-10-11-3-1-2-4-15(11)20-8-7-18/h1-6,9,19H,8,10H2
InChIKeyHKTHBJNOLSBLKU-UHFFFAOYSA-N
MW335.18 g/mol
LogP4.10
Rot. Bonds5

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

2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile (PubChem CID 104775999) has the molecular formula C15H12BrFN2O and a molecular weight of 335.18 g/mol. Its IUPAC name is 2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile
PubChem CID104775999
Molecular FormulaC15H12BrFN2O
Molecular Weight335.18 g/mol
Exact Mass334.01
IUPAC Name2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNc1ccc(F)c(Br)c1
InChIInChI=1S/C15H12BrFN2O/c16-13-9-12(5-6-14(13)17)19-10-11-3-1-2-4-15(11)20-8-7-18/h1-6,9,19H,8,10H2
InChIKeyHKTHBJNOLSBLKU-UHFFFAOYSA-N
XLogP4.10
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(3,5-dimethylanilino)methyl]phenoxy]acetonitrile
CID 43763950
2-[2-[(2-bromo-4-chloroanilino)methyl]phenoxy]acetonitrile
CID 81262587
2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile
CID 107571945
3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 104776000
2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile
CID 107572613
2-[2-[(4-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43790331
2-[2-[(3-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43757359
2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile
CID 43758083
2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43772247
3-bromo-4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]aniline
CID 104775708
2-[2-[(4-bromo-2,6-dimethylanilino)methyl]phenoxy]acetonitrile
CID 60944557
2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile
CID 43721105

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile (CID 104775999) is 2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile is N#CCOc1ccccc1CNc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile?
The InChIKey is HKTHBJNOLSBLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O/c16-13-9-12(5-6-14(13)17)19-10-11-3-1-2-4-15(11)20-8-7-18/h1-6,9,19H,8,10H2.
What are the key properties of 2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile?
2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile has a molecular weight of 335.18 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 104775999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).