(2S)-8-propyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C15H12F6O4 — CID 52943858

IUPAC(2S)-8-propyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCCc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C15H12F6O4/c1-2-3-7-4-9(25-15(19,20)21)5-8-6-10(13(22)23)12(14(16,17)18)24-11(7)8/h4-6,12H,2-3H2,1H3,(H,22,23)/t12-/m0/s1
InChIKeyAEIGTKUKBWYPFQ-LBPRGKRZSA-N
MW370.25 g/mol
LogP4.33
Rot. Bonds4

About (2S)-8-propyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

(2S)-8-propyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 52943858) has the molecular formula C15H12F6O4 and a molecular weight of 370.25 g/mol. Its IUPAC name is (2S)-8-propyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-8-propyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID52943858
Molecular FormulaC15H12F6O4
Molecular Weight370.25 g/mol
Exact Mass370.06
IUPAC Name(2S)-8-propyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCCc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C15H12F6O4/c1-2-3-7-4-9(25-15(19,20)21)5-8-6-10(13(22)23)12(14(16,17)18)24-11(7)8/h4-6,12H,2-3H2,1H3,(H,22,23)/t12-/m0/s1
InChIKeyAEIGTKUKBWYPFQ-LBPRGKRZSA-N
XLogP4.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-8-propyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S)-8-propyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 52943858) is (2S)-8-propyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-8-propyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S)-8-propyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCCc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of (2S)-8-propyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is AEIGTKUKBWYPFQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H12F6O4/c1-2-3-7-4-9(25-15(19,20)21)5-8-6-10(13(22)23)12(14(16,17)18)24-11(7)8/h4-6,12H,2-3H2,1H3,(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-8-propyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2S)-8-propyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 370.25 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-propyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 52943858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).