5-fluoro-2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl]benzonitrile

C17H13F2NO — CID 143663661

IUPAC5-fluoro-2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl]benzonitrile
SMILESC[C@H]1CCc2cc(F)cc(-c3ccc(F)cc3C#N)c2O1
InChIInChI=1S/C17H13F2NO/c1-10-2-3-11-6-14(19)8-16(17(11)21-10)15-5-4-13(18)7-12(15)9-20/h4-8,10H,2-3H2,1H3/t10-/m0/s1
InChIKeyFUYMPHSZKDPMPK-JTQLQIEISA-N
MW285.29 g/mol
LogP4.22
Rot. Bonds1

About 5-fluoro-2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl]benzonitrile

5-fluoro-2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl]benzonitrile (PubChem CID 143663661) has the molecular formula C17H13F2NO and a molecular weight of 285.29 g/mol. Its IUPAC name is 5-fluoro-2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl]benzonitrile
PubChem CID143663661
Molecular FormulaC17H13F2NO
Molecular Weight285.29 g/mol
Exact Mass285.10
IUPAC Name5-fluoro-2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl]benzonitrile
SMILESC[C@H]1CCc2cc(F)cc(-c3ccc(F)cc3C#N)c2O1
InChIInChI=1S/C17H13F2NO/c1-10-2-3-11-6-14(19)8-16(17(11)21-10)15-5-4-13(18)7-12(15)9-20/h4-8,10H,2-3H2,1H3/t10-/m0/s1
InChIKeyFUYMPHSZKDPMPK-JTQLQIEISA-N
XLogP4.22
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl]benzonitrile?
The IUPAC name of 5-fluoro-2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl]benzonitrile (CID 143663661) is 5-fluoro-2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl]benzonitrile is C[C@H]1CCc2cc(F)cc(-c3ccc(F)cc3C#N)c2O1.
What is the InChIKey of 5-fluoro-2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl]benzonitrile?
The InChIKey is FUYMPHSZKDPMPK-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13F2NO/c1-10-2-3-11-6-14(19)8-16(17(11)21-10)15-5-4-13(18)7-12(15)9-20/h4-8,10H,2-3H2,1H3/t10-/m0/s1.
What are the key properties of 5-fluoro-2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl]benzonitrile?
5-fluoro-2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl]benzonitrile has a molecular weight of 285.29 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-8-yl]benzonitrile is sourced from PubChem (CID 143663661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).