4-(4-fluorophenyl)-3,4-dihydro-1H-isochromene-3-carbonitrile

C16H12FNO — CID 57309362

IUPAC4-(4-fluorophenyl)-3,4-dihydro-1H-isochromene-3-carbonitrile
SMILESN#CC1OCc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C16H12FNO/c17-13-7-5-11(6-8-13)16-14-4-2-1-3-12(14)10-19-15(16)9-18/h1-8,15-16H,10H2
InChIKeyDTKBVMCQTSNHPF-UHFFFAOYSA-N
MW253.28 g/mol
LogP3.38
Rot. Bonds1

About 4-(4-fluorophenyl)-3,4-dihydro-1H-isochromene-3-carbonitrile

4-(4-fluorophenyl)-3,4-dihydro-1H-isochromene-3-carbonitrile (PubChem CID 57309362) has the molecular formula C16H12FNO and a molecular weight of 253.28 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3,4-dihydro-1H-isochromene-3-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3,4-dihydro-1H-isochromene-3-carbonitrile
PubChem CID57309362
Molecular FormulaC16H12FNO
Molecular Weight253.28 g/mol
Exact Mass253.09
IUPAC Name4-(4-fluorophenyl)-3,4-dihydro-1H-isochromene-3-carbonitrile
SMILESN#CC1OCc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C16H12FNO/c17-13-7-5-11(6-8-13)16-14-4-2-1-3-12(14)10-19-15(16)9-18/h1-8,15-16H,10H2
InChIKeyDTKBVMCQTSNHPF-UHFFFAOYSA-N
XLogP3.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 14230259
(3R,4R)-3,4-diphenyl-3,4-dihydro-1H-isochromene
CID 11119699
1-(2-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 151716486
(1R)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
CID 40823010
4-(1,3-dihydro-2-benzofuran-1-yl)aniline
CID 70600489
1-(iodomethyl)-1,3-dihydro-2-benzofuran
CID 138756847
N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107148812
(3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene
CID 170706342
1-naphthalen-2-yl-1,3-dihydro-2-benzofuran
CID 42600516
1,3-dihydro-2-benzofuran-1-yl(triphenyl)phosphanium
CID 20564704
1,3-dihydro-2-benzofuran-1-yl(trimethyl)silane
CID 85354149
3,4-dimethyl-3,4-dihydro-1H-isochromene
CID 12794873

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3,4-dihydro-1H-isochromene-3-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-3,4-dihydro-1H-isochromene-3-carbonitrile (CID 57309362) is 4-(4-fluorophenyl)-3,4-dihydro-1H-isochromene-3-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-3,4-dihydro-1H-isochromene-3-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-3,4-dihydro-1H-isochromene-3-carbonitrile is N#CC1OCc2ccccc2C1c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3,4-dihydro-1H-isochromene-3-carbonitrile?
The InChIKey is DTKBVMCQTSNHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO/c17-13-7-5-11(6-8-13)16-14-4-2-1-3-12(14)10-19-15(16)9-18/h1-8,15-16H,10H2.
What are the key properties of 4-(4-fluorophenyl)-3,4-dihydro-1H-isochromene-3-carbonitrile?
4-(4-fluorophenyl)-3,4-dihydro-1H-isochromene-3-carbonitrile has a molecular weight of 253.28 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3,4-dihydro-1H-isochromene-3-carbonitrile is sourced from PubChem (CID 57309362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).