1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid

C11H7BrF4O2 — CID 117114345

IUPAC1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2c(F)c(F)c(Br)c(F)c2F)CCC1
InChIInChI=1S/C11H7BrF4O2/c12-5-8(15)6(13)4(7(14)9(5)16)11(10(17)18)2-1-3-11/h1-3H2,(H,17,18)
InChIKeyRPBZKAFNQQCVHH-UHFFFAOYSA-N
MW327.07 g/mol
LogP3.51
Rot. Bonds2

About 1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid

1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid (PubChem CID 117114345) has the molecular formula C11H7BrF4O2 and a molecular weight of 327.07 g/mol. Its IUPAC name is 1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid
PubChem CID117114345
Molecular FormulaC11H7BrF4O2
Molecular Weight327.07 g/mol
Exact Mass325.96
IUPAC Name1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2c(F)c(F)c(Br)c(F)c2F)CCC1
InChIInChI=1S/C11H7BrF4O2/c12-5-8(15)6(13)4(7(14)9(5)16)11(10(17)18)2-1-3-11/h1-3H2,(H,17,18)
InChIKeyRPBZKAFNQQCVHH-UHFFFAOYSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.07
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxylic acid
CID 117112363
1-(4-chloro-2,3,5,6-tetrafluorophenyl)cyclopentane-1-carboxylic acid
CID 117114219
1-(2,6-difluoro-3,5-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117361873
4-(1-carboxycyclopropyl)-2,3,5,6-tetrafluorobenzoic acid
CID 117445646
1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117490227
1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117492029
1-(5-bromo-2,3-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117492028
1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117114294
1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117114291
1-(3-bromo-2-fluoro-4-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117466688
1-(2,3,5-trifluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117367168
1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid
CID 83412127

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid (CID 117114345) is 1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid is O=C(O)C1(c2c(F)c(F)c(Br)c(F)c2F)CCC1.
What is the InChIKey of 1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid?
The InChIKey is RPBZKAFNQQCVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF4O2/c12-5-8(15)6(13)4(7(14)9(5)16)11(10(17)18)2-1-3-11/h1-3H2,(H,17,18).
What are the key properties of 1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid?
1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid has a molecular weight of 327.07 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117114345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).