2-prop-1-ynyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid

C15H8F6O4 — CID 141098084

IUPAC2-prop-1-ynyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCC#CC1(C(F)(F)F)Oc2ccc(OC(F)(F)F)cc2C=C1C(=O)O
InChIInChI=1S/C15H8F6O4/c1-2-5-13(14(16,17)18)10(12(22)23)7-8-6-9(24-15(19,20)21)3-4-11(8)25-13/h3-4,6-7H,1H3,(H,22,23)
InChIKeyZYAHVIQEVCIWAQ-UHFFFAOYSA-N
MW366.21 g/mol
LogP3.77
Rot. Bonds2

About 2-prop-1-ynyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid

2-prop-1-ynyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid (PubChem CID 141098084) has the molecular formula C15H8F6O4 and a molecular weight of 366.21 g/mol. Its IUPAC name is 2-prop-1-ynyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-prop-1-ynyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
PubChem CID141098084
Molecular FormulaC15H8F6O4
Molecular Weight366.21 g/mol
Exact Mass366.03
IUPAC Name2-prop-1-ynyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCC#CC1(C(F)(F)F)Oc2ccc(OC(F)(F)F)cc2C=C1C(=O)O
InChIInChI=1S/C15H8F6O4/c1-2-5-13(14(16,17)18)10(12(22)23)7-8-6-9(24-15(19,20)21)3-4-11(8)25-13/h3-4,6-7H,1H3,(H,22,23)
InChIKeyZYAHVIQEVCIWAQ-UHFFFAOYSA-N
XLogP3.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-prop-1-ynyl-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-phenyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141098076
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
2-hydroxy-5-(trifluoromethoxy)benzoic acid
CID 2775103
(2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 99992703
2-carboxy-4-(trifluoromethoxy)phenolate
CID 54711457
2-(3-chlorophenoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774384
2-(4-chlorophenyl)-7-methoxy-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774332
2,2-dimethyl-6-(trifluoromethoxy)-1a,7b-dihydrooxireno[2,3-c]chromene
CID 14857401
6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid
CID 143212851
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-(trifluoromethoxy)benzoic acid
CID 168536856
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
6-(trifluoromethoxy)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-3-carboxylic acid
CID 163938213

Frequently Asked Questions

What is the IUPAC name of 2-prop-1-ynyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The IUPAC name of 2-prop-1-ynyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid (CID 141098084) is 2-prop-1-ynyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid.
What is the SMILES notation for 2-prop-1-ynyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The canonical SMILES for 2-prop-1-ynyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid is CC#CC1(C(F)(F)F)Oc2ccc(OC(F)(F)F)cc2C=C1C(=O)O.
What is the InChIKey of 2-prop-1-ynyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The InChIKey is ZYAHVIQEVCIWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6O4/c1-2-5-13(14(16,17)18)10(12(22)23)7-8-6-9(24-15(19,20)21)3-4-11(8)25-13/h3-4,6-7H,1H3,(H,22,23).
What are the key properties of 2-prop-1-ynyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid?
2-prop-1-ynyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid has a molecular weight of 366.21 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-ynyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid is sourced from PubChem (CID 141098084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).