2-(difluoromethyl)-3,4-dihydro-2H-chromene-3,6-dicarboxylic acid

C12H10F2O5 — CID 165476656

IUPAC2-(difluoromethyl)-3,4-dihydro-2H-chromene-3,6-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)CC(C(=O)O)C(C(F)F)O2
InChIInChI=1S/C12H10F2O5/c13-10(14)9-7(12(17)18)4-6-3-5(11(15)16)1-2-8(6)19-9/h1-3,7,9-10H,4H2,(H,15,16)(H,17,18)
InChIKeyNEYAAEAZSITLHU-UHFFFAOYSA-N
MW272.20 g/mol
LogP1.65
Rot. Bonds3

About 2-(difluoromethyl)-3,4-dihydro-2H-chromene-3,6-dicarboxylic acid

2-(difluoromethyl)-3,4-dihydro-2H-chromene-3,6-dicarboxylic acid (PubChem CID 165476656) has the molecular formula C12H10F2O5 and a molecular weight of 272.20 g/mol. Its IUPAC name is 2-(difluoromethyl)-3,4-dihydro-2H-chromene-3,6-dicarboxylic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-3,4-dihydro-2H-chromene-3,6-dicarboxylic acid
PubChem CID165476656
Molecular FormulaC12H10F2O5
Molecular Weight272.20 g/mol
Exact Mass272.05
IUPAC Name2-(difluoromethyl)-3,4-dihydro-2H-chromene-3,6-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)CC(C(=O)O)C(C(F)F)O2
InChIInChI=1S/C12H10F2O5/c13-10(14)9-7(12(17)18)4-6-3-5(11(15)16)1-2-8(6)19-9/h1-3,7,9-10H,4H2,(H,15,16)(H,17,18)
InChIKeyNEYAAEAZSITLHU-UHFFFAOYSA-N
XLogP1.65
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-amino-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 165474137
(2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 165488195
(2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 171921029
6-chloro-2-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 165482860
6-(3,3-dimethylbutanoyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639036
2-(5-carboxy-2,3-dihydro-1-benzofuran-2-yl)propanoate
CID 22118720
2,2,3,3-tetrafluoro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 114032796
6-(4-fluorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638982
4-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzoic acid
CID 81475809
3-(methylamino)-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 105460163
2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 43297026
(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 7106477

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-3,4-dihydro-2H-chromene-3,6-dicarboxylic acid?
The IUPAC name of 2-(difluoromethyl)-3,4-dihydro-2H-chromene-3,6-dicarboxylic acid (CID 165476656) is 2-(difluoromethyl)-3,4-dihydro-2H-chromene-3,6-dicarboxylic acid.
What is the SMILES notation for 2-(difluoromethyl)-3,4-dihydro-2H-chromene-3,6-dicarboxylic acid?
The canonical SMILES for 2-(difluoromethyl)-3,4-dihydro-2H-chromene-3,6-dicarboxylic acid is O=C(O)c1ccc2c(c1)CC(C(=O)O)C(C(F)F)O2.
What is the InChIKey of 2-(difluoromethyl)-3,4-dihydro-2H-chromene-3,6-dicarboxylic acid?
The InChIKey is NEYAAEAZSITLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O5/c13-10(14)9-7(12(17)18)4-6-3-5(11(15)16)1-2-8(6)19-9/h1-3,7,9-10H,4H2,(H,15,16)(H,17,18).
What are the key properties of 2-(difluoromethyl)-3,4-dihydro-2H-chromene-3,6-dicarboxylic acid?
2-(difluoromethyl)-3,4-dihydro-2H-chromene-3,6-dicarboxylic acid has a molecular weight of 272.20 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-3,4-dihydro-2H-chromene-3,6-dicarboxylic acid is sourced from PubChem (CID 165476656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).