(1S,3S)-7-fluoro-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran-1-carbonitrile

C11H7F4NO — CID 132561258

IUPAC(1S,3S)-7-fluoro-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran-1-carbonitrile
SMILESN#C[C@H]1O[C@@H](CC(F)(F)F)c2cccc(F)c21
InChIInChI=1S/C11H7F4NO/c12-7-3-1-2-6-8(4-11(13,14)15)17-9(5-16)10(6)7/h1-3,8-9H,4H2/t8-,9+/m0/s1
InChIKeySQSAHQPBGDMLOL-DTWKUNHWSA-N
MW245.17 g/mol
LogP3.41
Rot. Bonds1

About (1S,3S)-7-fluoro-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran-1-carbonitrile

(1S,3S)-7-fluoro-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran-1-carbonitrile (PubChem CID 132561258) has the molecular formula C11H7F4NO and a molecular weight of 245.17 g/mol. Its IUPAC name is (1S,3S)-7-fluoro-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran-1-carbonitrile.

Molecular Properties

Compound Name(1S,3S)-7-fluoro-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran-1-carbonitrile
PubChem CID132561258
Molecular FormulaC11H7F4NO
Molecular Weight245.17 g/mol
Exact Mass245.05
IUPAC Name(1S,3S)-7-fluoro-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran-1-carbonitrile
SMILESN#C[C@H]1O[C@@H](CC(F)(F)F)c2cccc(F)c21
InChIInChI=1S/C11H7F4NO/c12-7-3-1-2-6-8(4-11(13,14)15)17-9(5-16)10(6)7/h1-3,8-9H,4H2/t8-,9+/m0/s1
InChIKeySQSAHQPBGDMLOL-DTWKUNHWSA-N
XLogP3.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.17
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4'-Fluorophenyl)-1,3-DihydroIsobenzofuran-5-Carbonitrile
CID 9856159
2-(3-Fluorophenyl)-2-methoxyacetonitrile
CID 66070705
1,1,3,3-Tetrafluoro-1,3-dihydroisobenzofuran
CID 11805545
6,7-Difluoro-1,4-epoxy-1,4-dihydronaphthalene
CID 12037073
5,6,7,8-Tetrafluoro-1,4-dihydro-1,4-epoxynaphthalene
CID 13419514
(1R,4S)-6,7-difluoro-1,4-dihydro-1,4-epoxynaphthalene
CID 10749858
5-Fluoro-1,4-dihydro-1,4-epoxynaphthalene
CID 45090759
4-(3,3-Difluoro-4-methyloxolan-2-yl)benzonitrile
CID 73069149
6-Fluoro-1,4-dihydro-1,4-epoxynaphthalene
CID 12037071
1-(Trifluoromethyl)-1,3-dihydroisobenzofuran
CID 17873158
3beta-[(R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-1-cyclopentene-1-carbonitrile
CID 52912665
3,3-bis(trifluoromethyl)-1H-2-benzofuran
CID 88250224

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-7-fluoro-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran-1-carbonitrile?
The IUPAC name of (1S,3S)-7-fluoro-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran-1-carbonitrile (CID 132561258) is (1S,3S)-7-fluoro-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran-1-carbonitrile.
What is the SMILES notation for (1S,3S)-7-fluoro-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran-1-carbonitrile?
The canonical SMILES for (1S,3S)-7-fluoro-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran-1-carbonitrile is N#C[C@H]1O[C@@H](CC(F)(F)F)c2cccc(F)c21.
What is the InChIKey of (1S,3S)-7-fluoro-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran-1-carbonitrile?
The InChIKey is SQSAHQPBGDMLOL-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H7F4NO/c12-7-3-1-2-6-8(4-11(13,14)15)17-9(5-16)10(6)7/h1-3,8-9H,4H2/t8-,9+/m0/s1.
What are the key properties of (1S,3S)-7-fluoro-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran-1-carbonitrile?
(1S,3S)-7-fluoro-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran-1-carbonitrile has a molecular weight of 245.17 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-7-fluoro-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran-1-carbonitrile is sourced from PubChem (CID 132561258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).