(2S)-6,8-dimethyl-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid

C13H13F3O3 — CID 146474352

IUPAC(2S)-6,8-dimethyl-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid
SMILESCC1=CC(C)C2O[C@H](C(F)(F)F)C(C(=O)O)=CC2=C1
InChIInChI=1S/C13H13F3O3/c1-6-3-7(2)10-8(4-6)5-9(12(17)18)11(19-10)13(14,15)16/h3-5,7,10-11H,1-2H3,(H,17,18)/t7?,10?,11-/m0/s1
InChIKeyMHTJMQPEFSTZAS-KKOQCAIRSA-N
MW274.24 g/mol
LogP2.85
Rot. Bonds1

About (2S)-6,8-dimethyl-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid

(2S)-6,8-dimethyl-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 146474352) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is (2S)-6,8-dimethyl-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-6,8-dimethyl-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid
PubChem CID146474352
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name(2S)-6,8-dimethyl-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid
SMILESCC1=CC(C)C2O[C@H](C(F)(F)F)C(C(=O)O)=CC2=C1
InChIInChI=1S/C13H13F3O3/c1-6-3-7(2)10-8(4-6)5-9(12(17)18)11(19-10)13(14,15)16/h3-5,7,10-11H,1-2H3,(H,17,18)/t7?,10?,11-/m0/s1
InChIKeyMHTJMQPEFSTZAS-KKOQCAIRSA-N
XLogP2.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-8-methyl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid
CID 70334980
6-Ethoxy-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 123377621
(6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 142836912
(4Z,6E)-4-[(Z)-2-methylpent-2-enylidene]-8-(trifluoromethyl)-2,3,5,8-tetrahydrooxocine-7-carboxylic acid
CID 142992909
6-chloro-8-propan-2-yl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid
CID 143008980
(5Z)-5-[(2Z)-2,4-dimethylpenta-2,4-dienylidene]-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 143131527
8-chloro-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid
CID 146859755
6-Ethyl-7-hydroxy-8a-methyl-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid
CID 148249423
(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 156516507
(5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 156516549
(2S,5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 156516579
8a-Methyl-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)acetyl]-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid
CID 147295318

Frequently Asked Questions

What is the IUPAC name of (2S)-6,8-dimethyl-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S)-6,8-dimethyl-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid (CID 146474352) is (2S)-6,8-dimethyl-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-6,8-dimethyl-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S)-6,8-dimethyl-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid is CC1=CC(C)C2O[C@H](C(F)(F)F)C(C(=O)O)=CC2=C1.
What is the InChIKey of (2S)-6,8-dimethyl-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is MHTJMQPEFSTZAS-KKOQCAIRSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-6-3-7(2)10-8(4-6)5-9(12(17)18)11(19-10)13(14,15)16/h3-5,7,10-11H,1-2H3,(H,17,18)/t7?,10?,11-/m0/s1.
What are the key properties of (2S)-6,8-dimethyl-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid?
(2S)-6,8-dimethyl-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 274.24 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6,8-dimethyl-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 146474352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).