8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid

C12H7BrF4O3 — CID 142848555

IUPAC8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(F)cc(Br)c2OC1C(F)(F)CF
InChIInChI=1S/C12H7BrF4O3/c13-8-3-6(15)1-5-2-7(11(18)19)10(20-9(5)8)12(16,17)4-14/h1-3,10H,4H2,(H,18,19)
InChIKeyOXSQUYVEFOBUQL-UHFFFAOYSA-N
MW355.08 g/mol
LogP3.42
Rot. Bonds3

About 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid

8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid (PubChem CID 142848555) has the molecular formula C12H7BrF4O3 and a molecular weight of 355.08 g/mol. Its IUPAC name is 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
PubChem CID142848555
Molecular FormulaC12H7BrF4O3
Molecular Weight355.08 g/mol
Exact Mass353.95
IUPAC Name8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(F)cc(Br)c2OC1C(F)(F)CF
InChIInChI=1S/C12H7BrF4O3/c13-8-3-6(15)1-5-2-7(11(18)19)10(20-9(5)8)12(16,17)4-14/h1-3,10H,4H2,(H,18,19)
InChIKeyOXSQUYVEFOBUQL-UHFFFAOYSA-N
XLogP3.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.08
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
CID 142976588
6,8-dibromo-2-(1,2-difluoropropan-2-yl)-2H-chromene-3-carboxylic acid
CID 142958993
6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934890
6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid
CID 142820888
sodium;6,8-diethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydride
CID 174500739
(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484
(2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 158478916
8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 157276410
8-chloro-2-(trifluoromethyl)-6-trimethylsilyl-2H-chromene-3-carboxylic acid
CID 71731734
6-hydroxy-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 158268069
5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934559
7-(2,2-dimethylpropoxy)-6-(iodomethyl)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 89341843

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid (CID 142848555) is 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(F)cc(Br)c2OC1C(F)(F)CF.
What is the InChIKey of 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is OXSQUYVEFOBUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF4O3/c13-8-3-6(15)1-5-2-7(11(18)19)10(20-9(5)8)12(16,17)4-14/h1-3,10H,4H2,(H,18,19).
What are the key properties of 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid?
8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 355.08 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 142848555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).