2-[2-bromo-5-(trifluoromethyl)phenyl]acetonitrile

C9H5BrF3N — CID 2783247

IUPAC2-[2-bromo-5-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C9H5BrF3N/c10-8-2-1-7(9(11,12)13)5-6(8)3-4-14/h1-2,5H,3H2
InChIKeyBUPMKGVGKPGMOB-UHFFFAOYSA-N
MW264.04 g/mol
LogP3.53
Rot. Bonds1

About 2-[2-bromo-5-(trifluoromethyl)phenyl]acetonitrile

2-[2-bromo-5-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 2783247) has the molecular formula C9H5BrF3N and a molecular weight of 264.04 g/mol. Its IUPAC name is 2-[2-bromo-5-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-5-(trifluoromethyl)phenyl]acetonitrile
PubChem CID2783247
Molecular FormulaC9H5BrF3N
Molecular Weight264.04 g/mol
Exact Mass262.96
IUPAC Name2-[2-bromo-5-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C9H5BrF3N/c10-8-2-1-7(9(11,12)13)5-6(8)3-4-14/h1-2,5H,3H2
InChIKeyBUPMKGVGKPGMOB-UHFFFAOYSA-N
XLogP3.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.04
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-bromo-5-(trifluoromethyl)phenyl]acetonitrile (CID 2783247) is 2-[2-bromo-5-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-bromo-5-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-bromo-5-(trifluoromethyl)phenyl]acetonitrile is N#CCc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 2-[2-bromo-5-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is BUPMKGVGKPGMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3N/c10-8-2-1-7(9(11,12)13)5-6(8)3-4-14/h1-2,5H,3H2.
What are the key properties of 2-[2-bromo-5-(trifluoromethyl)phenyl]acetonitrile?
2-[2-bromo-5-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 264.04 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 2783247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).