(2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C14H13F3O4 — CID 158478916

IUPAC(2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCc1cc(OC)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C14H13F3O4/c1-3-7-4-9(20-2)5-8-6-10(13(18)19)12(14(15,16)17)21-11(7)8/h4-6,12H,3H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyWJZOPLRKSCWKAX-LBPRGKRZSA-N
MW302.25 g/mol
LogP3.05
Rot. Bonds3

About (2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

(2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 158478916) has the molecular formula C14H13F3O4 and a molecular weight of 302.25 g/mol. Its IUPAC name is (2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID158478916
Molecular FormulaC14H13F3O4
Molecular Weight302.25 g/mol
Exact Mass302.08
IUPAC Name(2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCc1cc(OC)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C14H13F3O4/c1-3-7-4-9(20-2)5-8-6-10(13(18)19)12(14(15,16)17)21-11(7)8/h4-6,12H,3H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyWJZOPLRKSCWKAX-LBPRGKRZSA-N
XLogP3.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;pyridine
CID 87870468
8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 118222220
sodium;6,8-diethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydride
CID 174500739
methyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154502126
8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 52942642
8-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid pentafluoride
CID 159983159
6-(pentafluoro-λ6-sulfanyl)-8-propyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 137412826
6-hydroxy-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 158268069
(1R)-N-benzyl-1-phenylethanamine;(2R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11635490
(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363
1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889896
8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154343038

Frequently Asked Questions

What is the IUPAC name of (2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 158478916) is (2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCc1cc(OC)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of (2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is WJZOPLRKSCWKAX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H13F3O4/c1-3-7-4-9(20-2)5-8-6-10(13(18)19)12(14(15,16)17)21-11(7)8/h4-6,12H,3H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 302.25 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 158478916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).