2-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]acetonitrile

C12H9BrF3NO2 — CID 170837261

IUPAC2-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]acetonitrile
SMILESCC(=O)C(Br)c1ccc(OC(F)(F)F)cc1CC#N
InChIInChI=1S/C12H9BrF3NO2/c1-7(18)11(13)10-3-2-9(19-12(14,15)16)6-8(10)4-5-17/h2-3,6,11H,4H2,1H3
InChIKeyGVHLBCRDEOFXNB-UHFFFAOYSA-N
MW336.11 g/mol
LogP3.68
Rot. Bonds4

About 2-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]acetonitrile

2-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 170837261) has the molecular formula C12H9BrF3NO2 and a molecular weight of 336.11 g/mol. Its IUPAC name is 2-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]acetonitrile
PubChem CID170837261
Molecular FormulaC12H9BrF3NO2
Molecular Weight336.11 g/mol
Exact Mass334.98
IUPAC Name2-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]acetonitrile
SMILESCC(=O)C(Br)c1ccc(OC(F)(F)F)cc1CC#N
InChIInChI=1S/C12H9BrF3NO2/c1-7(18)11(13)10-3-2-9(19-12(14,15)16)6-8(10)4-5-17/h2-3,6,11H,4H2,1H3
InChIKeyGVHLBCRDEOFXNB-UHFFFAOYSA-N
XLogP3.68
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-1-[2-ethoxy-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134615758
1-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one
CID 134615762
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134615669
3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170837229
1-bromo-1-[3-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one
CID 134615894
2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile
CID 170997989
1-bromo-1-[5-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616002
1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615804
1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616039
1-bromo-1-[3-ethoxy-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615885
ethyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999189
1-bromo-1-(4-ethoxy-2-iodophenyl)propan-2-one
CID 131480490

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]acetonitrile (CID 170837261) is 2-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]acetonitrile is CC(=O)C(Br)c1ccc(OC(F)(F)F)cc1CC#N.
What is the InChIKey of 2-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]acetonitrile?
The InChIKey is GVHLBCRDEOFXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO2/c1-7(18)11(13)10-3-2-9(19-12(14,15)16)6-8(10)4-5-17/h2-3,6,11H,4H2,1H3.
What are the key properties of 2-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]acetonitrile?
2-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]acetonitrile has a molecular weight of 336.11 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 170837261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).