6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid

C12H8ClF3O3 — CID 142820888

IUPAC6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid
SMILESCC(F)(F)C1Oc2c(F)cc(Cl)cc2C=C1C(=O)O
InChIInChI=1S/C12H8ClF3O3/c1-12(15,16)10-7(11(17)18)3-5-2-6(13)4-8(14)9(5)19-10/h2-4,10H,1H3,(H,17,18)
InChIKeyDVCSWHCBQAUURO-UHFFFAOYSA-N
MW292.64 g/mol
LogP3.36
Rot. Bonds2

About 6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid

6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid (PubChem CID 142820888) has the molecular formula C12H8ClF3O3 and a molecular weight of 292.64 g/mol. Its IUPAC name is 6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid
PubChem CID142820888
Molecular FormulaC12H8ClF3O3
Molecular Weight292.64 g/mol
Exact Mass292.01
IUPAC Name6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid
SMILESCC(F)(F)C1Oc2c(F)cc(Cl)cc2C=C1C(=O)O
InChIInChI=1S/C12H8ClF3O3/c1-12(15,16)10-7(11(17)18)3-5-2-6(13)4-8(14)9(5)19-10/h2-4,10H,1H3,(H,17,18)
InChIKeyDVCSWHCBQAUURO-UHFFFAOYSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.64
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484
(2S)-6-chloro-8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;6-chloro-8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 159223038
(2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54232845
6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11257991
6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 161345835
6-chloro-8-(4-hydroxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11257238
6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 87939485
8-chloro-2-(trifluoromethyl)-6-trimethylsilyl-2H-chromene-3-carboxylic acid
CID 71731734
6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11314003
6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 174366672
6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10108917
(2R)-6-chloro-8-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934510

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid (CID 142820888) is 6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid is CC(F)(F)C1Oc2c(F)cc(Cl)cc2C=C1C(=O)O.
What is the InChIKey of 6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid?
The InChIKey is DVCSWHCBQAUURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3O3/c1-12(15,16)10-7(11(17)18)3-5-2-6(13)4-8(14)9(5)19-10/h2-4,10H,1H3,(H,17,18).
What are the key properties of 6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid?
6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid has a molecular weight of 292.64 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 142820888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).