(2S)-4-oxo-6-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylic acid

C11H7F3O4 — CID 163279477

IUPAC(2S)-4-oxo-6-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylic acid
SMILESO=C1C[C@@H](C(=O)O)Oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C11H7F3O4/c12-11(13,14)5-1-2-8-6(3-5)7(15)4-9(18-8)10(16)17/h1-3,9H,4H2,(H,16,17)/t9-/m0/s1
InChIKeyOJSIUYRZSXWFAI-VIFPVBQESA-N
MW260.17 g/mol
LogP2.12
Rot. Bonds1

About (2S)-4-oxo-6-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylic acid

(2S)-4-oxo-6-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylic acid (PubChem CID 163279477) has the molecular formula C11H7F3O4 and a molecular weight of 260.17 g/mol. Its IUPAC name is (2S)-4-oxo-6-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-oxo-6-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylic acid
PubChem CID163279477
Molecular FormulaC11H7F3O4
Molecular Weight260.17 g/mol
Exact Mass260.03
IUPAC Name(2S)-4-oxo-6-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylic acid
SMILESO=C1C[C@@H](C(=O)O)Oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C11H7F3O4/c12-11(13,14)5-1-2-8-6(3-5)7(15)4-9(18-8)10(16)17/h1-3,9H,4H2,(H,16,17)/t9-/m0/s1
InChIKeyOJSIUYRZSXWFAI-VIFPVBQESA-N
XLogP2.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 42220830
7-tert-butyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 175213163
7-methyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 16643032
7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CID 51063816
6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanone
CID 159695414
4-phenyl-6-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 139433145
(2S,4Z)-6-fluoro-4-hydroxyimino-2,3-dihydrochromene-2-carboxylic acid
CID 99984242
2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one
CID 114671510
6-fluoro-N-[1-hydroxy-2-(4-hydroxyphenyl)propan-2-yl]-4-oxo-2,3-dihydrochromene-2-carboxamide
CID 167882652
6-(trifluoromethyl)-2H-chromene-2-carboxylic acid
CID 174270923
4-oxo-2-phenyl-2,3-dihydrochromene-6-carboxylic acid
CID 5270553
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 166242316

Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-6-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylic acid?
The IUPAC name of (2S)-4-oxo-6-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylic acid (CID 163279477) is (2S)-4-oxo-6-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for (2S)-4-oxo-6-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylic acid?
The canonical SMILES for (2S)-4-oxo-6-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylic acid is O=C1C[C@@H](C(=O)O)Oc2ccc(C(F)(F)F)cc21.
What is the InChIKey of (2S)-4-oxo-6-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylic acid?
The InChIKey is OJSIUYRZSXWFAI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H7F3O4/c12-11(13,14)5-1-2-8-6(3-5)7(15)4-9(18-8)10(16)17/h1-3,9H,4H2,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-4-oxo-6-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylic acid?
(2S)-4-oxo-6-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylic acid has a molecular weight of 260.17 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-oxo-6-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 163279477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).