6,8-dibromo-2-(1,2-difluoropropan-2-yl)-2H-chromene-3-carboxylic acid

C13H10Br2F2O3 — CID 142958993

IUPAC6,8-dibromo-2-(1,2-difluoropropan-2-yl)-2H-chromene-3-carboxylic acid
SMILESCC(F)(CF)C1Oc2c(Br)cc(Br)cc2C=C1C(=O)O
InChIInChI=1S/C13H10Br2F2O3/c1-13(17,5-16)11-8(12(18)19)3-6-2-7(14)4-9(15)10(6)20-11/h2-4,11H,5H2,1H3,(H,18,19)
InChIKeyAZFFCSZPMJMNOP-UHFFFAOYSA-N
MW412.02 g/mol
LogP4.14
Rot. Bonds3

About 6,8-dibromo-2-(1,2-difluoropropan-2-yl)-2H-chromene-3-carboxylic acid

6,8-dibromo-2-(1,2-difluoropropan-2-yl)-2H-chromene-3-carboxylic acid (PubChem CID 142958993) has the molecular formula C13H10Br2F2O3 and a molecular weight of 412.02 g/mol. Its IUPAC name is 6,8-dibromo-2-(1,2-difluoropropan-2-yl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6,8-dibromo-2-(1,2-difluoropropan-2-yl)-2H-chromene-3-carboxylic acid
PubChem CID142958993
Molecular FormulaC13H10Br2F2O3
Molecular Weight412.02 g/mol
Exact Mass409.90
IUPAC Name6,8-dibromo-2-(1,2-difluoropropan-2-yl)-2H-chromene-3-carboxylic acid
SMILESCC(F)(CF)C1Oc2c(Br)cc(Br)cc2C=C1C(=O)O
InChIInChI=1S/C13H10Br2F2O3/c1-13(17,5-16)11-8(12(18)19)3-6-2-7(14)4-9(15)10(6)20-11/h2-4,11H,5H2,1H3,(H,18,19)
InChIKeyAZFFCSZPMJMNOP-UHFFFAOYSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.02
LogP ≤ 54.14
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
8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
CID 142848555
6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934890
6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10108917
8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 157276410
6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid
CID 142820888
8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 118222220
2-(2-fluoropropan-2-yl)-7,8-dimethyl-2H-chromene-3-carboxylic acid
CID 143004395
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
6-chloro-7-(2,2-dimethylpropoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934603
7-tert-butyl-2-(1,2-difluoro-1-phosphanylethyl)-2H-chromene-3-carboxylic acid
CID 142174450

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-(1,2-difluoropropan-2-yl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6,8-dibromo-2-(1,2-difluoropropan-2-yl)-2H-chromene-3-carboxylic acid (CID 142958993) is 6,8-dibromo-2-(1,2-difluoropropan-2-yl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6,8-dibromo-2-(1,2-difluoropropan-2-yl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6,8-dibromo-2-(1,2-difluoropropan-2-yl)-2H-chromene-3-carboxylic acid is CC(F)(CF)C1Oc2c(Br)cc(Br)cc2C=C1C(=O)O.
What is the InChIKey of 6,8-dibromo-2-(1,2-difluoropropan-2-yl)-2H-chromene-3-carboxylic acid?
The InChIKey is AZFFCSZPMJMNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2F2O3/c1-13(17,5-16)11-8(12(18)19)3-6-2-7(14)4-9(15)10(6)20-11/h2-4,11H,5H2,1H3,(H,18,19).
What are the key properties of 6,8-dibromo-2-(1,2-difluoropropan-2-yl)-2H-chromene-3-carboxylic acid?
6,8-dibromo-2-(1,2-difluoropropan-2-yl)-2H-chromene-3-carboxylic acid has a molecular weight of 412.02 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-(1,2-difluoropropan-2-yl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 142958993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).