7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C19H15F3O3 — CID 58934997

IUPAC7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC(c1ccccc1)c1ccc2c(c1)OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C19H15F3O3/c1-11(12-5-3-2-4-6-12)13-7-8-14-9-15(18(23)24)17(19(20,21)22)25-16(14)10-13/h2-11,17H,1H3,(H,23,24)
InChIKeyIJSBTMFGKZYHJZ-UHFFFAOYSA-N
MW348.32 g/mol
LogP4.63
Rot. Bonds3

About 7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934997) has the molecular formula C19H15F3O3 and a molecular weight of 348.32 g/mol. Its IUPAC name is 7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934997
Molecular FormulaC19H15F3O3
Molecular Weight348.32 g/mol
Exact Mass348.10
IUPAC Name7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC(c1ccccc1)c1ccc2c(c1)OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C19H15F3O3/c1-11(12-5-3-2-4-6-12)13-7-8-14-9-15(18(23)24)17(19(20,21)22)25-16(14)10-13/h2-11,17H,1H3,(H,23,24)
InChIKeyIJSBTMFGKZYHJZ-UHFFFAOYSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 12018480
(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363
(2R)-6,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124584837
(2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine
CID 86599469
7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934939
7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947310
6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934607
7-tert-butyl-2-(1,1,2-trifluoropropyl)-2H-chromene-3-carboxylic acid
CID 142848547
6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 138479110
7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934706
(2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54513165
(2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 70338716

Frequently Asked Questions

What is the IUPAC name of 7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934997) is 7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CC(c1ccccc1)c1ccc2c(c1)OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is IJSBTMFGKZYHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O3/c1-11(12-5-3-2-4-6-12)13-7-8-14-9-15(18(23)24)17(19(20,21)22)25-16(14)10-13/h2-11,17H,1H3,(H,23,24).
What are the key properties of 7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 348.32 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).