2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid

C13H6F8O3 — CID 154448945

IUPAC2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2ccccc2OC1(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H6F8O3/c14-11(15,13(19,20)21)10(12(16,17)18)7(9(22)23)5-6-3-1-2-4-8(6)24-10/h1-5H,(H,22,23)
InChIKeyNHADPGOKTKILGO-UHFFFAOYSA-N
MW362.17 g/mol
LogP4.05
Rot. Bonds2

About 2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid

2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid (PubChem CID 154448945) has the molecular formula C13H6F8O3 and a molecular weight of 362.17 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
PubChem CID154448945
Molecular FormulaC13H6F8O3
Molecular Weight362.17 g/mol
Exact Mass362.02
IUPAC Name2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2ccccc2OC1(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H6F8O3/c14-11(15,13(19,20)21)10(12(16,17)18)7(9(22)23)5-6-3-1-2-4-8(6)24-10/h1-5H,(H,22,23)
InChIKeyNHADPGOKTKILGO-UHFFFAOYSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1,1,2,2,2-pentafluoroethyl)-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-(methylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774364
2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141098191
2-(1,2,2-trifluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 174486877
2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141098044
2-(4-hydroxyphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774321
2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141097825
(2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 99992703
2-(2-methoxyphenoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774404
2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774329
2-[(2-oxo-1-pyridinyl)methyl]-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 151952299
2-(3-chlorophenoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774384
2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774341

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The IUPAC name of 2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid (CID 154448945) is 2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid.
What is the SMILES notation for 2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The canonical SMILES for 2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid is O=C(O)C1=Cc2ccccc2OC1(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The InChIKey is NHADPGOKTKILGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F8O3/c14-11(15,13(19,20)21)10(12(16,17)18)7(9(22)23)5-6-3-1-2-4-8(6)24-10/h1-5H,(H,22,23).
What are the key properties of 2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid?
2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid has a molecular weight of 362.17 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid is sourced from PubChem (CID 154448945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).