2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile

C9H7BrFNO — CID 84802364

IUPAC2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile
SMILESCOc1cc(Br)c(F)cc1CC#N
InChIInChI=1S/C9H7BrFNO/c1-13-9-5-7(10)8(11)4-6(9)2-3-12/h4-5H,2H2,1H3
InChIKeyUVHLKAVAVZFKOR-UHFFFAOYSA-N
MW244.06 g/mol
LogP2.66
Rot. Bonds2

About 2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile

2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile (PubChem CID 84802364) has the molecular formula C9H7BrFNO and a molecular weight of 244.06 g/mol. Its IUPAC name is 2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile
PubChem CID84802364
Molecular FormulaC9H7BrFNO
Molecular Weight244.06 g/mol
Exact Mass242.97
IUPAC Name2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile
SMILESCOc1cc(Br)c(F)cc1CC#N
InChIInChI=1S/C9H7BrFNO/c1-13-9-5-7(10)8(11)4-6(9)2-3-12/h4-5H,2H2,1H3
InChIKeyUVHLKAVAVZFKOR-UHFFFAOYSA-N
XLogP2.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.06
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-5-fluoro-4-methoxyphenyl)acetonitrile
CID 19261417
2-(5-bromo-2-fluoro-4-methoxyphenyl)acetonitrile
CID 84802361
2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile
CID 171007005
2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile
CID 130132944
2-(4-fluoro-5-hydroxy-2-methoxyphenyl)acetonitrile
CID 117278527
2-(4-bromo-5-fluoro-2-hydroxyphenyl)acetonitrile
CID 84793433
2-(5-bromo-2,3-dimethoxyphenyl)acetonitrile
CID 10400157
1-bromo-2,4-difluoro-5-methoxybenzene
CID 68809379
2-(2-bromo-5-fluoro-4-methylphenyl)acetonitrile
CID 131628332
1-bromo-2,4-difluoro-5-methoxybenzene;1,5-dibromo-2,4-difluorobenzene
CID 160948339
4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile
CID 171031195
2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile
CID 171008450

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile (CID 84802364) is 2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile is COc1cc(Br)c(F)cc1CC#N.
What is the InChIKey of 2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile?
The InChIKey is UVHLKAVAVZFKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO/c1-13-9-5-7(10)8(11)4-6(9)2-3-12/h4-5H,2H2,1H3.
What are the key properties of 2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile?
2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile has a molecular weight of 244.06 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile is sourced from PubChem (CID 84802364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).