3-(bromomethyl)-2-(trifluoromethoxy)benzonitrile

C9H5BrF3NO — CID 131412754

IUPAC3-(bromomethyl)-2-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cccc(CBr)c1OC(F)(F)F
InChIInChI=1S/C9H5BrF3NO/c10-4-6-2-1-3-7(5-14)8(6)15-9(11,12)13/h1-3H,4H2
InChIKeyJQXYVLSOYCMEDJ-UHFFFAOYSA-N
MW280.04 g/mol
LogP3.35
Rot. Bonds2

About 3-(bromomethyl)-2-(trifluoromethoxy)benzonitrile

3-(bromomethyl)-2-(trifluoromethoxy)benzonitrile (PubChem CID 131412754) has the molecular formula C9H5BrF3NO and a molecular weight of 280.04 g/mol. Its IUPAC name is 3-(bromomethyl)-2-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name3-(bromomethyl)-2-(trifluoromethoxy)benzonitrile
PubChem CID131412754
Molecular FormulaC9H5BrF3NO
Molecular Weight280.04 g/mol
Exact Mass278.95
IUPAC Name3-(bromomethyl)-2-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cccc(CBr)c1OC(F)(F)F
InChIInChI=1S/C9H5BrF3NO/c10-4-6-2-1-3-7(5-14)8(6)15-9(11,12)13/h1-3H,4H2
InChIKeyJQXYVLSOYCMEDJ-UHFFFAOYSA-N
XLogP3.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.04
LogP ≤ 53.35
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

3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile
CID 171028575
ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134652983
3-iodo-2-(2,2,2-trifluoroethoxy)benzonitrile
CID 176915110
1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615804
2-[2-(bromomethyl)phenoxy]benzonitrile
CID 107086481
4-(trifluoromethoxy)naphthalene-1-carbonitrile
CID 118819268
2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile
CID 43366847
4-(bromomethyl)-2-fluoro-3-(trifluoromethoxy)pyridine
CID 130092123
1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene
CID 112614053
3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine
CID 130092435
2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906241
2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile
CID 118843950

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-(trifluoromethoxy)benzonitrile?
The IUPAC name of 3-(bromomethyl)-2-(trifluoromethoxy)benzonitrile (CID 131412754) is 3-(bromomethyl)-2-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 3-(bromomethyl)-2-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 3-(bromomethyl)-2-(trifluoromethoxy)benzonitrile is N#Cc1cccc(CBr)c1OC(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-2-(trifluoromethoxy)benzonitrile?
The InChIKey is JQXYVLSOYCMEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3NO/c10-4-6-2-1-3-7(5-14)8(6)15-9(11,12)13/h1-3H,4H2.
What are the key properties of 3-(bromomethyl)-2-(trifluoromethoxy)benzonitrile?
3-(bromomethyl)-2-(trifluoromethoxy)benzonitrile has a molecular weight of 280.04 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 131412754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).