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

C10H5BrF4O2 — CID 117112363

IUPAC1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2c(F)c(F)c(Br)c(F)c2F)CC1
InChIInChI=1S/C10H5BrF4O2/c11-4-7(14)5(12)3(6(13)8(4)15)10(1-2-10)9(16)17/h1-2H2,(H,16,17)
InChIKeyKXTHHUZXAPJWFT-UHFFFAOYSA-N
MW313.04 g/mol
LogP3.12
Rot. Bonds2

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

1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 117112363) has the molecular formula C10H5BrF4O2 and a molecular weight of 313.04 g/mol. Its IUPAC name is 1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxylic acid
PubChem CID117112363
Molecular FormulaC10H5BrF4O2
Molecular Weight313.04 g/mol
Exact Mass311.94
IUPAC Name1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2c(F)c(F)c(Br)c(F)c2F)CC1
InChIInChI=1S/C10H5BrF4O2/c11-4-7(14)5(12)3(6(13)8(4)15)10(1-2-10)9(16)17/h1-2H2,(H,16,17)
InChIKeyKXTHHUZXAPJWFT-UHFFFAOYSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.04
LogP ≤ 53.12
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)cyclobutane-1-carboxylic acid
CID 117114345
4-(1-carboxycyclopropyl)-2,3,5,6-tetrafluorobenzoic acid
CID 117445646
1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid
CID 117469962
1-(4-chloro-2,3,5,6-tetrafluorophenyl)cyclopentane-1-carboxylic acid
CID 117114219
1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 117472822
1-(4-bromo-3,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 84811106
1-(2,6-difluoro-3,5-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117361873
1-(2,4,6-trifluorophenyl)cyclopropane-1-carboxylic acid
CID 83412613
1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
CID 117352864
1-(2-fluoro-6-hydroxy-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 84781133
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxylic acid (CID 117112363) is 1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxylic acid is O=C(O)C1(c2c(F)c(F)c(Br)c(F)c2F)CC1.
What is the InChIKey of 1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is KXTHHUZXAPJWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF4O2/c11-4-7(14)5(12)3(6(13)8(4)15)10(1-2-10)9(16)17/h1-2H2,(H,16,17).
What are the key properties of 1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxylic acid?
1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 313.04 g/mol, XLogP of 3.12, 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)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117112363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).