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

C13H10BrF3O3 — CID 142976588

IUPAC8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
SMILESCc1cc(Br)c2c(c1)C=C(C(=O)O)C(C(F)(F)CF)O2
InChIInChI=1S/C13H10BrF3O3/c1-6-2-7-4-8(12(18)19)11(13(16,17)5-15)20-10(7)9(14)3-6/h2-4,11H,5H2,1H3,(H,18,19)
InChIKeyKDWIHEWEPLWLHD-UHFFFAOYSA-N
MW351.12 g/mol
LogP3.59
Rot. Bonds3

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

8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid (PubChem CID 142976588) has the molecular formula C13H10BrF3O3 and a molecular weight of 351.12 g/mol. Its IUPAC name is 8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
PubChem CID142976588
Molecular FormulaC13H10BrF3O3
Molecular Weight351.12 g/mol
Exact Mass349.98
IUPAC Name8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
SMILESCc1cc(Br)c2c(c1)C=C(C(=O)O)C(C(F)(F)CF)O2
InChIInChI=1S/C13H10BrF3O3/c1-6-2-7-4-8(12(18)19)11(13(16,17)5-15)20-10(7)9(14)3-6/h2-4,11H,5H2,1H3,(H,18,19)
InChIKeyKDWIHEWEPLWLHD-UHFFFAOYSA-N
XLogP3.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.12
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-bromo-6-fluoro-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
CID 142848555
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
(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484
6-(hydroxymethyl)-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid
CID 22649685
(2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine
CID 86599469
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
3-bromo-2,5-dimethylbenzoic acid
CID 59238245
sodium;6,8-diethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydride
CID 174500739
6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10108917

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid (CID 142976588) is 8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid is Cc1cc(Br)c2c(c1)C=C(C(=O)O)C(C(F)(F)CF)O2.
What is the InChIKey of 8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is KDWIHEWEPLWLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3O3/c1-6-2-7-4-8(12(18)19)11(13(16,17)5-15)20-10(7)9(14)3-6/h2-4,11H,5H2,1H3,(H,18,19).
What are the key properties of 8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid?
8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 351.12 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-methyl-2-(1,1,2-trifluoroethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 142976588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).