3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid

C11H9BrF4O3 — CID 102765437

IUPAC3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COCC(F)(F)C(F)F)c(Br)c1
InChIInChI=1S/C11H9BrF4O3/c12-8-3-6(9(17)18)1-2-7(8)4-19-5-11(15,16)10(13)14/h1-3,10H,4-5H2,(H,17,18)
InChIKeyWAXCELMQARMZLO-UHFFFAOYSA-N
MW345.09 g/mol
LogP3.56
Rot. Bonds6

About 3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid

3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid (PubChem CID 102765437) has the molecular formula C11H9BrF4O3 and a molecular weight of 345.09 g/mol. Its IUPAC name is 3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid
PubChem CID102765437
Molecular FormulaC11H9BrF4O3
Molecular Weight345.09 g/mol
Exact Mass343.97
IUPAC Name3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COCC(F)(F)C(F)F)c(Br)c1
InChIInChI=1S/C11H9BrF4O3/c12-8-3-6(9(17)18)1-2-7(8)4-19-5-11(15,16)10(13)14/h1-3,10H,4-5H2,(H,17,18)
InChIKeyWAXCELMQARMZLO-UHFFFAOYSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.09
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid
CID 890262
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine
CID 102772439
3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid
CID 102765407
3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid
CID 102765519
4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid
CID 82825751
4-bromo-3-(trifluoromethoxymethyl)benzoic acid
CID 174686095
4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid
CID 43532345
3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid
CID 134625366
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
1-(2-bromo-4-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol
CID 103474046
3-bromo-4-(oxetan-3-yloxymethyl)benzoic acid
CID 102765641

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid?
The IUPAC name of 3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid (CID 102765437) is 3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid is O=C(O)c1ccc(COCC(F)(F)C(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid?
The InChIKey is WAXCELMQARMZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF4O3/c12-8-3-6(9(17)18)1-2-7(8)4-19-5-11(15,16)10(13)14/h1-3,10H,4-5H2,(H,17,18).
What are the key properties of 3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid?
3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid has a molecular weight of 345.09 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid is sourced from PubChem (CID 102765437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).