2-[5-bromo-2-methyl-3-(trifluoromethyl)phenyl]acetonitrile

C10H7BrF3N — CID 146676140

IUPAC2-[5-bromo-2-methyl-3-(trifluoromethyl)phenyl]acetonitrile
SMILESCc1c(CC#N)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H7BrF3N/c1-6-7(2-3-15)4-8(11)5-9(6)10(12,13)14/h4-5H,2H2,1H3
InChIKeyDYDQKOPQDLPFPH-UHFFFAOYSA-N
MW278.07 g/mol
LogP3.84
Rot. Bonds1

About 2-[5-bromo-2-methyl-3-(trifluoromethyl)phenyl]acetonitrile

2-[5-bromo-2-methyl-3-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 146676140) has the molecular formula C10H7BrF3N and a molecular weight of 278.07 g/mol. Its IUPAC name is 2-[5-bromo-2-methyl-3-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-bromo-2-methyl-3-(trifluoromethyl)phenyl]acetonitrile
PubChem CID146676140
Molecular FormulaC10H7BrF3N
Molecular Weight278.07 g/mol
Exact Mass276.97
IUPAC Name2-[5-bromo-2-methyl-3-(trifluoromethyl)phenyl]acetonitrile
SMILESCc1c(CC#N)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H7BrF3N/c1-6-7(2-3-15)4-8(11)5-9(6)10(12,13)14/h4-5H,2H2,1H3
InChIKeyDYDQKOPQDLPFPH-UHFFFAOYSA-N
XLogP3.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.07
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-Bromo-2-methylbenzonitrile
CID 144267
4-Bromo-3-(trifluoromethyl)benzonitrile
CID 10800647
4-Methyl-3-(trifluoromethyl)bromobenzene
CID 2775635
2-Bromo-5-(trifluoromethyl)phenylacetonitrile
CID 2783247
4-Bromo-2,6-dimethylbenzonitrile
CID 10910795
4-Bromophthalonitrile
CID 11356223
2-Bromo-5-(trifluoromethyl)benzonitrile
CID 12223980
5-Bromo-2-methylbenzonitrile
CID 12994004
3-Bromo-5-methylbenzonitrile
CID 14567858
2-(4-Bromo-2-fluorophenyl)-2-methylpropanenitrile
CID 53403618
2-(5-Bromo-2-methylphenyl)acetonitrile
CID 12056531
2-Bromo-4-fluoro-5-methylbenzonitrile
CID 26985255

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-methyl-3-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[5-bromo-2-methyl-3-(trifluoromethyl)phenyl]acetonitrile (CID 146676140) is 2-[5-bromo-2-methyl-3-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[5-bromo-2-methyl-3-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[5-bromo-2-methyl-3-(trifluoromethyl)phenyl]acetonitrile is Cc1c(CC#N)cc(Br)cc1C(F)(F)F.
What is the InChIKey of 2-[5-bromo-2-methyl-3-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is DYDQKOPQDLPFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3N/c1-6-7(2-3-15)4-8(11)5-9(6)10(12,13)14/h4-5H,2H2,1H3.
What are the key properties of 2-[5-bromo-2-methyl-3-(trifluoromethyl)phenyl]acetonitrile?
2-[5-bromo-2-methyl-3-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 278.07 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-methyl-3-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 146676140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).