2-[3-(3-bromophenoxy)-4-fluorophenyl]acetonitrile

C14H9BrFNO — CID 18456835

IUPAC2-[3-(3-bromophenoxy)-4-fluorophenyl]acetonitrile
SMILESN#CCc1ccc(F)c(Oc2cccc(Br)c2)c1
InChIInChI=1S/C14H9BrFNO/c15-11-2-1-3-12(9-11)18-14-8-10(6-7-17)4-5-13(14)16/h1-5,8-9H,6H2
InChIKeyBVGUZVVZYNIUCS-UHFFFAOYSA-N
MW306.13 g/mol
LogP4.45
Rot. Bonds3

About 2-[3-(3-bromophenoxy)-4-fluorophenyl]acetonitrile

2-[3-(3-bromophenoxy)-4-fluorophenyl]acetonitrile (PubChem CID 18456835) has the molecular formula C14H9BrFNO and a molecular weight of 306.13 g/mol. Its IUPAC name is 2-[3-(3-bromophenoxy)-4-fluorophenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-bromophenoxy)-4-fluorophenyl]acetonitrile
PubChem CID18456835
Molecular FormulaC14H9BrFNO
Molecular Weight306.13 g/mol
Exact Mass304.99
IUPAC Name2-[3-(3-bromophenoxy)-4-fluorophenyl]acetonitrile
SMILESN#CCc1ccc(F)c(Oc2cccc(Br)c2)c1
InChIInChI=1S/C14H9BrFNO/c15-11-2-1-3-12(9-11)18-14-8-10(6-7-17)4-5-13(14)16/h1-5,8-9H,6H2
InChIKeyBVGUZVVZYNIUCS-UHFFFAOYSA-N
XLogP4.45
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluoro-3-phenoxyphenyl)acetonitrile
CID 11172199
2-[3-(3-bromophenoxy)-4-methylphenyl]acetonitrile
CID 142944736
2-[4-fluoro-3-(4-fluorophenoxy)phenyl]acetonitrile
CID 54234925
2-[4-fluoro-3-(4-methoxyphenoxy)phenyl]acetonitrile
CID 54073521
2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile
CID 139463123
2-(4-fluoro-3-pyridin-2-yloxyphenyl)acetonitrile
CID 54472128
2-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]acetonitrile
CID 66874991
2-(3-bromophenoxy)benzonitrile
CID 28602353
2-[2-(3-bromophenoxy)-6-fluorophenyl]ethanamine
CID 114066145
N-[[4-(3-bromophenoxy)-3-fluorophenyl]methyl]ethanamine
CID 43283217
2-bromo-4-(5-bromo-2-fluorophenoxy)benzonitrile
CID 107277110
2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile
CID 168542394

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenoxy)-4-fluorophenyl]acetonitrile?
The IUPAC name of 2-[3-(3-bromophenoxy)-4-fluorophenyl]acetonitrile (CID 18456835) is 2-[3-(3-bromophenoxy)-4-fluorophenyl]acetonitrile.
What is the SMILES notation for 2-[3-(3-bromophenoxy)-4-fluorophenyl]acetonitrile?
The canonical SMILES for 2-[3-(3-bromophenoxy)-4-fluorophenyl]acetonitrile is N#CCc1ccc(F)c(Oc2cccc(Br)c2)c1.
What is the InChIKey of 2-[3-(3-bromophenoxy)-4-fluorophenyl]acetonitrile?
The InChIKey is BVGUZVVZYNIUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO/c15-11-2-1-3-12(9-11)18-14-8-10(6-7-17)4-5-13(14)16/h1-5,8-9H,6H2.
What are the key properties of 2-[3-(3-bromophenoxy)-4-fluorophenyl]acetonitrile?
2-[3-(3-bromophenoxy)-4-fluorophenyl]acetonitrile has a molecular weight of 306.13 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenoxy)-4-fluorophenyl]acetonitrile is sourced from PubChem (CID 18456835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).