(2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C11H10F2O3 — CID 171921029

IUPAC(2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2O[C@@H]1C(F)F
InChIInChI=1S/C11H10F2O3/c12-10(13)9-7(11(14)15)5-6-3-1-2-4-8(6)16-9/h1-4,7,9-10H,5H2,(H,14,15)/t7-,9-/m0/s1
InChIKeyQYIUGQOEDXBLHI-CBAPKCEASA-N
MW228.19 g/mol
LogP1.96
Rot. Bonds2

About (2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

(2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 171921029) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is (2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID171921029
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Name(2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2O[C@@H]1C(F)F
InChIInChI=1S/C11H10F2O3/c12-10(13)9-7(11(14)15)5-6-3-1-2-4-8(6)16-9/h1-4,7,9-10H,5H2,(H,14,15)/t7-,9-/m0/s1
InChIKeyQYIUGQOEDXBLHI-CBAPKCEASA-N
XLogP1.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(difluoromethyl)-3,4-dihydro-2H-chromene-3,6-dicarboxylic acid
CID 165476656
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,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 163392607
(2R,3R)-2-(difluoromethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 136586251
(2S,3S)-3-phenyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 10658583
6-chloro-2-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 165482860
1-(2,3-dihydro-1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364197
(2S)-2-methyl-2,3-dihydro-1-benzofuran
CID 7359194
(2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;ethane
CID 90989077
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
3-(2,3-dihydro-1-benzofuran-2-carbonylamino)cyclopentane-1-carboxylic acid
CID 66032698

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 171921029) is (2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)[C@H]1Cc2ccccc2O[C@@H]1C(F)F.
What is the InChIKey of (2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is QYIUGQOEDXBLHI-CBAPKCEASA-N. The full InChI is InChI=1S/C11H10F2O3/c12-10(13)9-7(11(14)15)5-6-3-1-2-4-8(6)16-9/h1-4,7,9-10H,5H2,(H,14,15)/t7-,9-/m0/s1.
What are the key properties of (2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
(2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 228.19 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 171921029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).