2-phenyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid

C18H10F6O4 — CID 141098076

IUPAC2-phenyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(OC(F)(F)F)ccc2OC1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H10F6O4/c19-17(20,21)16(11-4-2-1-3-5-11)13(15(25)26)9-10-8-12(27-18(22,23)24)6-7-14(10)28-16/h1-9H,(H,25,26)
InChIKeyPMLQOIOOFLMRSQ-UHFFFAOYSA-N
MW404.26 g/mol
LogP4.90
Rot. Bonds3

About 2-phenyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid

2-phenyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid (PubChem CID 141098076) has the molecular formula C18H10F6O4 and a molecular weight of 404.26 g/mol. Its IUPAC name is 2-phenyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
PubChem CID141098076
Molecular FormulaC18H10F6O4
Molecular Weight404.26 g/mol
Exact Mass404.05
IUPAC Name2-phenyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(OC(F)(F)F)ccc2OC1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H10F6O4/c19-17(20,21)16(11-4-2-1-3-5-11)13(15(25)26)9-10-8-12(27-18(22,23)24)6-7-14(10)28-16/h1-9H,(H,25,26)
InChIKeyPMLQOIOOFLMRSQ-UHFFFAOYSA-N
XLogP4.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-phenyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-hydroxyphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774321
2-prop-1-ynyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141098084
2-(4-chlorophenyl)-7-methoxy-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774332
2-phenyl-5-(trifluoromethoxy)benzoic acid
CID 146035183
2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 154448945
2-hydroxy-5-(trifluoromethoxy)benzoic acid
CID 2775103
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-(trifluoromethoxy)benzoic acid
CID 168536856
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
2-carboxy-4-(trifluoromethoxy)phenolate
CID 54711457
4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carboxylic acid
CID 23149910
[2-amino-5-(trifluoromethoxy)phenyl]-phenylmethanone
CID 767339
2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141098044

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The IUPAC name of 2-phenyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid (CID 141098076) is 2-phenyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid.
What is the SMILES notation for 2-phenyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The canonical SMILES for 2-phenyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(OC(F)(F)F)ccc2OC1(c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-phenyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The InChIKey is PMLQOIOOFLMRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6O4/c19-17(20,21)16(11-4-2-1-3-5-11)13(15(25)26)9-10-8-12(27-18(22,23)24)6-7-14(10)28-16/h1-9H,(H,25,26).
What are the key properties of 2-phenyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid?
2-phenyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid has a molecular weight of 404.26 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid is sourced from PubChem (CID 141098076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).