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

C10H6F3NO — CID 175733083

IUPAC1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2c(c1)COC2C(F)(F)F
InChIInChI=1S/C10H6F3NO/c11-10(12,13)9-8-2-1-6(4-14)3-7(8)5-15-9/h1-3,9H,5H2
InChIKeyMQALWETUWGZHGY-UHFFFAOYSA-N
MW213.16 g/mol
LogP2.69
Rot. Bonds

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

1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile (PubChem CID 175733083) has the molecular formula C10H6F3NO and a molecular weight of 213.16 g/mol. Its IUPAC name is 1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
PubChem CID175733083
Molecular FormulaC10H6F3NO
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Name1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2c(c1)COC2C(F)(F)F
InChIInChI=1S/C10H6F3NO/c11-10(12,13)9-8-2-1-6(4-14)3-7(8)5-15-9/h1-3,9H,5H2
InChIKeyMQALWETUWGZHGY-UHFFFAOYSA-N
XLogP2.69
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4'-Fluorophenyl)-1,3-DihydroIsobenzofuran-5-Carbonitrile
CID 9856159
1-(4-fluorophenyl)-1-(4-methylpentyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide
CID 45263392
4-(3,3-Difluoro-4-methyloxolan-2-yl)benzonitrile
CID 73069149
6-(Trifluoromethyl)-1,4-dihydro-1,4-epoxynaphthalene
CID 12153293
1-(Trifluoromethyl)-1,3-dihydroisobenzofuran
CID 17873158
3beta-[(R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-1-cyclopentene-1-carbonitrile
CID 52912665
2-Bromo-7-(trifluoromethyl)-1,4-dihydro-1,4-epoxynaphthalene
CID 59030767
2-Bromo-6-(trifluoromethyl)-1,4-dihydro-1,4-epoxynaphthalene
CID 59030836
4-[(2R,4S)-4-fluoro-4-methyloxan-2-yl]benzonitrile
CID 146168871
1,1-Bis(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile
CID 24208003
1-(4-fluorophenyl)-1-prop-2-enyl-3H-2-benzofuran-5-carbonitrile
CID 9965483
2-Ethoxy-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetonitrile
CID 81654121

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile (CID 175733083) is 1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile is N#Cc1ccc2c(c1)COC2C(F)(F)F.
What is the InChIKey of 1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile?
The InChIKey is MQALWETUWGZHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO/c11-10(12,13)9-8-2-1-6(4-14)3-7(8)5-15-9/h1-3,9H,5H2.
What are the key properties of 1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile?
1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile has a molecular weight of 213.16 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 175733083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).