6-bromo-8-ethoxy-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid

C15H14BrF3O4 — CID 161085635

IUPAC6-bromo-8-ethoxy-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCCOc1cc(Br)cc2c1OC(CC)(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C15H14BrF3O4/c1-3-14(15(17,18)19)10(13(20)21)6-8-5-9(16)7-11(22-4-2)12(8)23-14/h5-7H,3-4H2,1-2H3,(H,20,21)
InChIKeyUGLXCKKZZUNJNH-UHFFFAOYSA-N
MW395.17 g/mol
LogP4.42
Rot. Bonds4

About 6-bromo-8-ethoxy-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid

6-bromo-8-ethoxy-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid (PubChem CID 161085635) has the molecular formula C15H14BrF3O4 and a molecular weight of 395.17 g/mol. Its IUPAC name is 6-bromo-8-ethoxy-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-8-ethoxy-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid
PubChem CID161085635
Molecular FormulaC15H14BrF3O4
Molecular Weight395.17 g/mol
Exact Mass394.00
IUPAC Name6-bromo-8-ethoxy-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCCOc1cc(Br)cc2c1OC(CC)(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C15H14BrF3O4/c1-3-14(15(17,18)19)10(13(20)21)6-8-5-9(16)7-11(22-4-2)12(8)23-14/h5-7H,3-4H2,1-2H3,(H,20,21)
InChIKeyUGLXCKKZZUNJNH-UHFFFAOYSA-N
XLogP4.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.17
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-bromoethyl)-6-chloro-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 174486980
5-bromo-7-ethoxy-2,2-dimethyl-3H-1-benzofuran
CID 22343817
5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934559
5-bromo-3-ethoxy-2-prop-2-enoxybenzoic acid
CID 100583717
4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid
CID 171002908
4-bromo-2-ethoxy-5-fluorobenzoic acid
CID 130090927
6,8-dibromo-2-(1,2-difluoropropan-2-yl)-2H-chromene-3-carboxylic acid
CID 142958993
4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid
CID 114603565
2-bromo-4-ethoxy-5-fluorobenzoic acid
CID 126980084
3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 60886297
5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342
methyl 4-bromo-2-ethoxy-6-methylbenzoate
CID 133063068

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-ethoxy-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid?
The IUPAC name of 6-bromo-8-ethoxy-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid (CID 161085635) is 6-bromo-8-ethoxy-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid.
What is the SMILES notation for 6-bromo-8-ethoxy-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid?
The canonical SMILES for 6-bromo-8-ethoxy-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid is CCOc1cc(Br)cc2c1OC(CC)(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 6-bromo-8-ethoxy-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid?
The InChIKey is UGLXCKKZZUNJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3O4/c1-3-14(15(17,18)19)10(13(20)21)6-8-5-9(16)7-11(22-4-2)12(8)23-14/h5-7H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 6-bromo-8-ethoxy-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid?
6-bromo-8-ethoxy-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid has a molecular weight of 395.17 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-ethoxy-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid is sourced from PubChem (CID 161085635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).