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

C12H9BrF3NO — CID 170838069

IUPAC2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile
SMILESCC(Br)C(=O)c1ccc(C(F)(F)F)cc1CC#N
InChIInChI=1S/C12H9BrF3NO/c1-7(13)11(18)10-3-2-9(12(14,15)16)6-8(10)4-5-17/h2-3,6-7H,4H2,1H3
InChIKeyUMNXFQNZXVVVGI-UHFFFAOYSA-N
MW320.11 g/mol
LogP3.74
Rot. Bonds3

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

2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 170838069) has the molecular formula C12H9BrF3NO and a molecular weight of 320.11 g/mol. Its IUPAC name is 2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile
PubChem CID170838069
Molecular FormulaC12H9BrF3NO
Molecular Weight320.11 g/mol
Exact Mass318.98
IUPAC Name2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile
SMILESCC(Br)C(=O)c1ccc(C(F)(F)F)cc1CC#N
InChIInChI=1S/C12H9BrF3NO/c1-7(13)11(18)10-3-2-9(12(14,15)16)6-8(10)4-5-17/h2-3,6-7H,4H2,1H3
InChIKeyUMNXFQNZXVVVGI-UHFFFAOYSA-N
XLogP3.74
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 53.74
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-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile
CID 170838148
2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619024
2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 2773227
bis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone
CID 139698594
(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one
CID 90951928
2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 142428684
[2-(2-cyanoacetyl)-5-(trifluoromethyl)phenyl]methanesulfinate
CID 174731185
2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one
CID 134618730
1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one
CID 131281956
2-bromo-1-[2-(bromomethyl)-4-chlorophenyl]propan-1-one
CID 130779133
2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 118823023
1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 123240524

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile (CID 170838069) is 2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile is CC(Br)C(=O)c1ccc(C(F)(F)F)cc1CC#N.
What is the InChIKey of 2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is UMNXFQNZXVVVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO/c1-7(13)11(18)10-3-2-9(12(14,15)16)6-8(10)4-5-17/h2-3,6-7H,4H2,1H3.
What are the key properties of 2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile?
2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 320.11 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 170838069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).