6-bromo-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

C10H5BrF3NO — CID 163394108

IUPAC6-bromo-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILESN#Cc1cc2c(cc1Br)COC2C(F)(F)F
InChIInChI=1S/C10H5BrF3NO/c11-8-2-6-4-16-9(10(12,13)14)7(6)1-5(8)3-15/h1-2,9H,4H2
InChIKeyMIAIFNAEPOAOAX-UHFFFAOYSA-N
MW292.05 g/mol
LogP3.45
Rot. Bonds

About 6-bromo-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

6-bromo-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile (PubChem CID 163394108) has the molecular formula C10H5BrF3NO and a molecular weight of 292.05 g/mol. Its IUPAC name is 6-bromo-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name6-bromo-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
PubChem CID163394108
Molecular FormulaC10H5BrF3NO
Molecular Weight292.05 g/mol
Exact Mass290.95
IUPAC Name6-bromo-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILESN#Cc1cc2c(cc1Br)COC2C(F)(F)F
InChIInChI=1S/C10H5BrF3NO/c11-8-2-6-4-16-9(10(12,13)14)7(6)1-5(8)3-15/h1-2,9H,4H2
InChIKeyMIAIFNAEPOAOAX-UHFFFAOYSA-N
XLogP3.45
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.05
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile
CID 132576526
5-Bromo-6-(trifluoromethyl)-1,3-dihydro-2-benzofuran
CID 123362217
5-Bromo-4-(trifluoromethyl)-1,3-dihydro-2-benzofuran
CID 123480646
6-Bromo-1-(trifluoromethyl)-1,3-dihydroisobenzofuran-5-carbonitrile
CID 163394103
5-Bromo-1-(trifluoromethyl)-1,3-dihydroisobenzofuran
CID 163394120
6-Bromo-1-(trifluoromethyl)-1,3-dihydroisobenzofuran
CID 163394127
6-Bromo-2,7-difluoro-1,1-dimethoxy-2,3-dihydroindene-5-carbonitrile
CID 172487252
6-bromo-7-fluoro-1-(2-hydroxyethoxy)-2,3-dihydro-1H-indene-5-carbonitrile
CID 172487301
3-(Trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
CID 175733077
1-(Trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
CID 175733083
(1S)-1-(4-bromophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
CID 118987033
4,9-Dibromo-5-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 150738398

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile?
The IUPAC name of 6-bromo-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile (CID 163394108) is 6-bromo-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 6-bromo-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile?
The canonical SMILES for 6-bromo-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile is N#Cc1cc2c(cc1Br)COC2C(F)(F)F.
What is the InChIKey of 6-bromo-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile?
The InChIKey is MIAIFNAEPOAOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3NO/c11-8-2-6-4-16-9(10(12,13)14)7(6)1-5(8)3-15/h1-2,9H,4H2.
What are the key properties of 6-bromo-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile?
6-bromo-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile has a molecular weight of 292.05 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 163394108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).