(2S)-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carbonitrile

C12H8F3NO2 — CID 125426298

IUPAC(2S)-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carbonitrile
SMILESCOc1cccc2c1O[C@H](C(F)(F)F)C(C#N)=C2
InChIInChI=1S/C12H8F3NO2/c1-17-9-4-2-3-7-5-8(6-16)11(12(13,14)15)18-10(7)9/h2-5,11H,1H3/t11-/m0/s1
InChIKeyUSTLFANVPQWCRX-NSHDSACASA-N
MW255.19 g/mol
LogP2.93
Rot. Bonds1

About (2S)-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carbonitrile

(2S)-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carbonitrile (PubChem CID 125426298) has the molecular formula C12H8F3NO2 and a molecular weight of 255.19 g/mol. Its IUPAC name is (2S)-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(2S)-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carbonitrile
PubChem CID125426298
Molecular FormulaC12H8F3NO2
Molecular Weight255.19 g/mol
Exact Mass255.05
IUPAC Name(2S)-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carbonitrile
SMILESCOc1cccc2c1O[C@H](C(F)(F)F)C(C#N)=C2
InChIInChI=1S/C12H8F3NO2/c1-17-9-4-2-3-7-5-8(6-16)11(12(13,14)15)18-10(7)9/h2-5,11H,1H3/t11-/m0/s1
InChIKeyUSTLFANVPQWCRX-NSHDSACASA-N
XLogP2.93
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carbonitrile
CID 125425579
2,8-dimethoxy-3-(4-methoxyphenyl)-2H-chromene
CID 13410559
2-(3,8-dimethoxy-2H-chromen-2-yl)-N,N-dimethylethanamine
CID 175925035
5-methoxy-3,4-dihydronaphthalene-2-carbonitrile
CID 10845215
2-bromo-5-methoxy-2,3-dihydro-1,4-benzodioxine
CID 167513731
(Z)-2-cyano-3-(8-methoxy-2-methyl-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 23428433
8-methoxy-2H-chromene-3-sulfonyl fluoride
CID 165460189
8-bromo-2-morpholin-4-yl-2H-chromene-3-carbonitrile
CID 134867812
6-hydroxy-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 158268069
8-methoxy-N-methyl-2H-chromen-3-amine
CID 171088505
2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enamide
CID 4711139
methyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate
CID 4861892

Frequently Asked Questions

What is the IUPAC name of (2S)-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carbonitrile?
The IUPAC name of (2S)-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carbonitrile (CID 125426298) is (2S)-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carbonitrile.
What is the SMILES notation for (2S)-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carbonitrile?
The canonical SMILES for (2S)-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carbonitrile is COc1cccc2c1O[C@H](C(F)(F)F)C(C#N)=C2.
What is the InChIKey of (2S)-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carbonitrile?
The InChIKey is USTLFANVPQWCRX-NSHDSACASA-N. The full InChI is InChI=1S/C12H8F3NO2/c1-17-9-4-2-3-7-5-8(6-16)11(12(13,14)15)18-10(7)9/h2-5,11H,1H3/t11-/m0/s1.
What are the key properties of (2S)-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carbonitrile?
(2S)-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carbonitrile has a molecular weight of 255.19 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carbonitrile is sourced from PubChem (CID 125426298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).