6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C12H7F5O3 — CID 12018480

IUPAC6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(C(F)F)ccc2OC1C(F)(F)F
InChIInChI=1S/C12H7F5O3/c13-10(14)5-1-2-8-6(3-5)4-7(11(18)19)9(20-8)12(15,16)17/h1-4,9-10H,(H,18,19)
InChIKeyRFAPYHAMDZJRPR-UHFFFAOYSA-N
MW294.18 g/mol
LogP3.42
Rot. Bonds2

About 6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 12018480) has the molecular formula C12H7F5O3 and a molecular weight of 294.18 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID12018480
Molecular FormulaC12H7F5O3
Molecular Weight294.18 g/mol
Exact Mass294.03
IUPAC Name6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(C(F)F)ccc2OC1C(F)(F)F
InChIInChI=1S/C12H7F5O3/c13-10(14)5-1-2-8-6(3-5)4-7(11(18)19)9(20-8)12(15,16)17/h1-4,9-10H,(H,18,19)
InChIKeyRFAPYHAMDZJRPR-UHFFFAOYSA-N
XLogP3.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 10752
3-Carboxy-6-methylcoumarin
CID 25090
4-Hydroxy-6-methylcoumarin
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2H-chromene-3-carboxylic acid
CID 322304
Ocarocoxib
CID 9883880
6-(hydroxymethyl)-2H-chromen-2-one
CID 20195365
(2E,4E,6Z)-7-(2-Butoxy-3-isopropyl-5-pentafluoroethyl-phenyl)-3-methyl-octa-2,4,6-trienoic acid
CID 9847065
(2E,4E,6Z)-7-(2-Ethoxy-3-isopropyl-5-pentafluoroethyl-phenyl)-3-methyl-octa-2,4,6-trienoic acid
CID 44353481
3-(2,6-Dimethylphenoxy)propanoic acid
CID 16772068
6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9795652
2,6-bis(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9901319
6-formyl-2-trifluoromethyl-2H-chromene-3-carboxylic acid
CID 10016051

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 12018480) is 6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(C(F)F)ccc2OC1C(F)(F)F.
What is the InChIKey of 6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is RFAPYHAMDZJRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F5O3/c13-10(14)5-1-2-8-6(3-5)4-7(11(18)19)9(20-8)12(15,16)17/h1-4,9-10H,(H,18,19).
What are the key properties of 6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 294.18 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 12018480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).