6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C11H7BrF4O3 — CID 22638913

IUPAC6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Br)cc(F)c2OC1C(F)(F)F
InChIInChI=1S/C11H7BrF4O3/c12-5-1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7(13)3-5/h1,3,6,9H,2H2,(H,17,18)
InChIKeySOERWKCVKRJDFX-UHFFFAOYSA-N
MW343.07 g/mol
LogP3.15
Rot. Bonds1

About 6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22638913) has the molecular formula C11H7BrF4O3 and a molecular weight of 343.07 g/mol. Its IUPAC name is 6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22638913
Molecular FormulaC11H7BrF4O3
Molecular Weight343.07 g/mol
Exact Mass341.95
IUPAC Name6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Br)cc(F)c2OC1C(F)(F)F
InChIInChI=1S/C11H7BrF4O3/c12-5-1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7(13)3-5/h1,3,6,9H,2H2,(H,17,18)
InChIKeySOERWKCVKRJDFX-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.07
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(7-Bromo-6-fluoro-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850139
(6-Bromo-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850097
(5-Bromo-6-fluoro-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850141
6-bromo-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
CID 16228564
6-Fluoro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
CID 53213710
7-fluoro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
CID 72698891
8-bromo-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
CID 72698894
2-(difluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
CID 132343723
7-bromo-2-cyclopropyl-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
CID 165482872
methyl 6-bromo-4-hydroxy-2-(trifluoromethyl)-4H-chromene-3-carboxylate
CID 176424283
2-[(2S)-6-bromo-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 140280031
8-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 9814468

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22638913) is 6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1Cc2cc(Br)cc(F)c2OC1C(F)(F)F.
What is the InChIKey of 6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is SOERWKCVKRJDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF4O3/c12-5-1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7(13)3-5/h1,3,6,9H,2H2,(H,17,18).
What are the key properties of 6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 343.07 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22638913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).