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

C13H8F6O3 — CID 174486877

IUPAC2-(1,2,2-trifluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2ccccc2OC1(C(F)C(F)F)C(F)(F)F
InChIInChI=1S/C13H8F6O3/c14-9(10(15)16)12(13(17,18)19)7(11(20)21)5-6-3-1-2-4-8(6)22-12/h1-5,9-10H,(H,20,21)
InChIKeyCWIOKOHBAWXQRD-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.45
Rot. Bonds3

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

2-(1,2,2-trifluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid (PubChem CID 174486877) has the molecular formula C13H8F6O3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-(1,2,2-trifluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,2,2-trifluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
PubChem CID174486877
Molecular FormulaC13H8F6O3
Molecular Weight326.19 g/mol
Exact Mass326.04
IUPAC Name2-(1,2,2-trifluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2ccccc2OC1(C(F)C(F)F)C(F)(F)F
InChIInChI=1S/C13H8F6O3/c14-9(10(15)16)12(13(17,18)19)7(11(20)21)5-6-3-1-2-4-8(6)22-12/h1-5,9-10H,(H,20,21)
InChIKeyCWIOKOHBAWXQRD-UHFFFAOYSA-N
XLogP3.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 154448945
2-(4-hydroxyphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774321
2-(methylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774364
2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141098191
2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141097825
2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141098044
2-[(2-oxo-1-pyridinyl)methyl]-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 151952299
(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-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774341
2-(3-chlorophenoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774384

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,2-trifluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The IUPAC name of 2-(1,2,2-trifluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid (CID 174486877) is 2-(1,2,2-trifluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid.
What is the SMILES notation for 2-(1,2,2-trifluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The canonical SMILES for 2-(1,2,2-trifluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid is O=C(O)C1=Cc2ccccc2OC1(C(F)C(F)F)C(F)(F)F.
What is the InChIKey of 2-(1,2,2-trifluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The InChIKey is CWIOKOHBAWXQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6O3/c14-9(10(15)16)12(13(17,18)19)7(11(20)21)5-6-3-1-2-4-8(6)22-12/h1-5,9-10H,(H,20,21).
What are the key properties of 2-(1,2,2-trifluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid?
2-(1,2,2-trifluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid has a molecular weight of 326.19 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,2-trifluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid is sourced from PubChem (CID 174486877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).