6-(4-fluorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C17H12F4O3 — CID 22638982

IUPAC6-(4-fluorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(-c3ccc(F)cc3)ccc2OC1C(F)(F)F
InChIInChI=1S/C17H12F4O3/c18-12-4-1-9(2-5-12)10-3-6-14-11(7-10)8-13(16(22)23)15(24-14)17(19,20)21/h1-7,13,15H,8H2,(H,22,23)
InChIKeyCDRACIXFTIVUSX-UHFFFAOYSA-N
MW340.27 g/mol
LogP4.06
Rot. Bonds2

About 6-(4-fluorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-(4-fluorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22638982) has the molecular formula C17H12F4O3 and a molecular weight of 340.27 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22638982
Molecular FormulaC17H12F4O3
Molecular Weight340.27 g/mol
Exact Mass340.07
IUPAC Name6-(4-fluorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(-c3ccc(F)cc3)ccc2OC1C(F)(F)F
InChIInChI=1S/C17H12F4O3/c18-12-4-1-9(2-5-12)10-3-6-14-11(7-10)8-13(16(22)23)15(24-14)17(19,20)21/h1-7,13,15H,8H2,(H,22,23)
InChIKeyCDRACIXFTIVUSX-UHFFFAOYSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-sulfamoyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638889
6-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638857
6-(3,3-dimethylbutanoyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639036
7-bromo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638867
8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638962
(2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 125449537
7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639021
6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638948
6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638913
6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639049
6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639037
(2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 10269293

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-(4-fluorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22638982) is 6-(4-fluorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-(4-fluorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-(4-fluorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1Cc2cc(-c3ccc(F)cc3)ccc2OC1C(F)(F)F.
What is the InChIKey of 6-(4-fluorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is CDRACIXFTIVUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4O3/c18-12-4-1-9(2-5-12)10-3-6-14-11(7-10)8-13(16(22)23)15(24-14)17(19,20)21/h1-7,13,15H,8H2,(H,22,23).
What are the key properties of 6-(4-fluorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-(4-fluorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 340.27 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22638982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).