(2S)-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carbonitrile

C11H5F4NO — CID 125425579

IUPAC(2S)-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carbonitrile
SMILESN#CC1=Cc2cc(F)ccc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C11H5F4NO/c12-8-1-2-9-6(4-8)3-7(5-16)10(17-9)11(13,14)15/h1-4,10H/t10-/m0/s1
InChIKeyKPQPSIRBFSMDSS-JTQLQIEISA-N
MW243.16 g/mol
LogP3.06
Rot. Bonds

About (2S)-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carbonitrile

(2S)-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carbonitrile (PubChem CID 125425579) has the molecular formula C11H5F4NO and a molecular weight of 243.16 g/mol. Its IUPAC name is (2S)-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(2S)-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carbonitrile
PubChem CID125425579
Molecular FormulaC11H5F4NO
Molecular Weight243.16 g/mol
Exact Mass243.03
IUPAC Name(2S)-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carbonitrile
SMILESN#CC1=Cc2cc(F)ccc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C11H5F4NO/c12-8-1-2-9-6(4-8)3-7(5-16)10(17-9)11(13,14)15/h1-4,10H/t10-/m0/s1
InChIKeyKPQPSIRBFSMDSS-JTQLQIEISA-N
XLogP3.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.16
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carbonitrile
CID 125426298
6-fluoro-2H-chromene-2-carbaldehyde
CID 163426589
[6-amino-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate
CID 70004004
(2S)-6-fluoro-2-phenyl-2H-chromene
CID 102138705
3-nitro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene
CID 171353096
ethane;6-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxine
CID 144624453
2-fluoro-1,3-benzodioxole-5-carbonitrile
CID 150465599
N-[4-cyano-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide
CID 11417179
7-fluoro-3-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 146205394
(2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54486081
ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 15458898
[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 54112466

Frequently Asked Questions

What is the IUPAC name of (2S)-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carbonitrile?
The IUPAC name of (2S)-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carbonitrile (CID 125425579) is (2S)-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carbonitrile.
What is the SMILES notation for (2S)-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carbonitrile?
The canonical SMILES for (2S)-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carbonitrile is N#CC1=Cc2cc(F)ccc2O[C@@H]1C(F)(F)F.
What is the InChIKey of (2S)-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carbonitrile?
The InChIKey is KPQPSIRBFSMDSS-JTQLQIEISA-N. The full InChI is InChI=1S/C11H5F4NO/c12-8-1-2-9-6(4-8)3-7(5-16)10(17-9)11(13,14)15/h1-4,10H/t10-/m0/s1.
What are the key properties of (2S)-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carbonitrile?
(2S)-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carbonitrile has a molecular weight of 243.16 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carbonitrile is sourced from PubChem (CID 125425579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).