2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile

C10H9BrFNO — CID 130132944

IUPAC2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile
SMILESCOc1cc(CC#N)c(F)cc1CBr
InChIInChI=1S/C10H9BrFNO/c1-14-10-5-7(2-3-13)9(12)4-8(10)6-11/h4-5H,2,6H2,1H3
InChIKeyPDJKPMFJDLKGHV-UHFFFAOYSA-N
MW258.09 g/mol
LogP2.80
Rot. Bonds3

About 2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile

2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile (PubChem CID 130132944) has the molecular formula C10H9BrFNO and a molecular weight of 258.09 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile
PubChem CID130132944
Molecular FormulaC10H9BrFNO
Molecular Weight258.09 g/mol
Exact Mass256.99
IUPAC Name2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile
SMILESCOc1cc(CC#N)c(F)cc1CBr
InChIInChI=1S/C10H9BrFNO/c1-14-10-5-7(2-3-13)9(12)4-8(10)6-11/h4-5H,2,6H2,1H3
InChIKeyPDJKPMFJDLKGHV-UHFFFAOYSA-N
XLogP2.80
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.09
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-2-fluoro-4-methoxyphenyl)acetonitrile
CID 84802361
4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile
CID 171031195
2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile
CID 84802364
2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile
CID 171007005
2-(2-bromo-5-fluoro-4-methoxyphenyl)acetonitrile
CID 19261417
2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile
CID 117322895
4-(bromomethyl)-5-fluoro-2-methoxyphenol
CID 130756651
2-(4-fluoro-5-hydroxy-2-methoxyphenyl)acetonitrile
CID 117278527
2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile
CID 117288174
2-(5-bromo-2,3-dimethoxyphenyl)acetonitrile
CID 10400157
2-(5-fluoro-2-methoxy-3-methylphenyl)acetonitrile
CID 84767808
2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile
CID 117338385

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile?
The IUPAC name of 2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile (CID 130132944) is 2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile?
The canonical SMILES for 2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile is COc1cc(CC#N)c(F)cc1CBr.
What is the InChIKey of 2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile?
The InChIKey is PDJKPMFJDLKGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO/c1-14-10-5-7(2-3-13)9(12)4-8(10)6-11/h4-5H,2,6H2,1H3.
What are the key properties of 2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile?
2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile has a molecular weight of 258.09 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile is sourced from PubChem (CID 130132944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).