2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid

C10H4BrF7O3 — CID 107540785

IUPAC2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid
SMILESO=C(O)c1ccc(OC(C(F)(F)F)C(F)(F)F)c(F)c1Br
InChIInChI=1S/C10H4BrF7O3/c11-5-3(7(19)20)1-2-4(6(5)12)21-8(9(13,14)15)10(16,17)18/h1-2,8H,(H,19,20)
InChIKeyNSZUVRQYMHUXJO-UHFFFAOYSA-N
MW385.03 g/mol
LogP4.16
Rot. Bonds3

About 2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid

2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid (PubChem CID 107540785) has the molecular formula C10H4BrF7O3 and a molecular weight of 385.03 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid
PubChem CID107540785
Molecular FormulaC10H4BrF7O3
Molecular Weight385.03 g/mol
Exact Mass383.92
IUPAC Name2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid
SMILESO=C(O)c1ccc(OC(C(F)(F)F)C(F)(F)F)c(F)c1Br
InChIInChI=1S/C10H4BrF7O3/c11-5-3(7(19)20)1-2-4(6(5)12)21-8(9(13,14)15)10(16,17)18/h1-2,8H,(H,19,20)
InChIKeyNSZUVRQYMHUXJO-UHFFFAOYSA-N
XLogP4.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.03
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid
CID 107540612
2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid
CID 107540754
2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid
CID 106206412
2-bromo-3,4-difluorobenzoic acid
CID 22621204
2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid
CID 107540642
2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid
CID 107540662
2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid
CID 107540760
4-(difluoromethoxy)-2,3-difluorobenzoic acid
CID 46311566
2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid
CID 107540645
2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid
CID 107540684
2-bromo-4-(3,5-dimethylcyclohexyl)oxy-3-fluorobenzoic acid
CID 107540745
2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid
CID 107540723

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid (CID 107540785) is 2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid is O=C(O)c1ccc(OC(C(F)(F)F)C(F)(F)F)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid?
The InChIKey is NSZUVRQYMHUXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF7O3/c11-5-3(7(19)20)1-2-4(6(5)12)21-8(9(13,14)15)10(16,17)18/h1-2,8H,(H,19,20).
What are the key properties of 2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid?
2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid has a molecular weight of 385.03 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid is sourced from PubChem (CID 107540785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).