5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile

C10H7BrF3NO — CID 171023334

IUPAC5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C(F)(F)F)c(CBr)cc1C#N
InChIInChI=1S/C10H7BrF3NO/c1-16-9-3-8(10(12,13)14)6(4-11)2-7(9)5-15/h2-3H,4H2,1H3
InChIKeyLHALFYHEZHMZNA-UHFFFAOYSA-N
MW294.07 g/mol
LogP3.48
Rot. Bonds2

About 5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile

5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile (PubChem CID 171023334) has the molecular formula C10H7BrF3NO and a molecular weight of 294.07 g/mol. Its IUPAC name is 5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
PubChem CID171023334
Molecular FormulaC10H7BrF3NO
Molecular Weight294.07 g/mol
Exact Mass292.97
IUPAC Name5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C(F)(F)F)c(CBr)cc1C#N
InChIInChI=1S/C10H7BrF3NO/c1-16-9-3-8(10(12,13)14)6(4-11)2-7(9)5-15/h2-3H,4H2,1H3
InChIKeyLHALFYHEZHMZNA-UHFFFAOYSA-N
XLogP3.48
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.07
LogP ≤ 53.48
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

4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031351
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 134618135
4-methoxy-2,5-bis(trifluoromethyl)benzonitrile
CID 119008587
5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117449217
5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117343806
2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171003527
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
CID 134646065
1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene
CID 171003728
ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134640970
5-(aminomethyl)-4-bromo-2-methoxybenzonitrile
CID 171014235
5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile
CID 131285021

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile (CID 171023334) is 5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile is COc1cc(C(F)(F)F)c(CBr)cc1C#N.
What is the InChIKey of 5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile?
The InChIKey is LHALFYHEZHMZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO/c1-16-9-3-8(10(12,13)14)6(4-11)2-7(9)5-15/h2-3H,4H2,1H3.
What are the key properties of 5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile?
5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile has a molecular weight of 294.07 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171023334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).