1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid

C10H7BrF2O3 — CID 117472822

IUPAC1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2c(O)c(F)cc(Br)c2F)CC1
InChIInChI=1S/C10H7BrF2O3/c11-4-3-5(12)8(14)6(7(4)13)10(1-2-10)9(15)16/h3,14H,1-2H2,(H,15,16)
InChIKeyJFFQPVBTQHJDPL-UHFFFAOYSA-N
MW293.06 g/mol
LogP2.55
Rot. Bonds2

About 1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid

1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 117472822) has the molecular formula C10H7BrF2O3 and a molecular weight of 293.06 g/mol. Its IUPAC name is 1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid
PubChem CID117472822
Molecular FormulaC10H7BrF2O3
Molecular Weight293.06 g/mol
Exact Mass291.95
IUPAC Name1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2c(O)c(F)cc(Br)c2F)CC1
InChIInChI=1S/C10H7BrF2O3/c11-4-3-5(12)8(14)6(7(4)13)10(1-2-10)9(15)16/h3,14H,1-2H2,(H,15,16)
InChIKeyJFFQPVBTQHJDPL-UHFFFAOYSA-N
XLogP2.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.06
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117492029
1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117490227
1-(5-bromo-2,3-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117492028
1-(2,3,5-trifluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117367168
1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid
CID 117469962
1-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 117443504
1-(2-chloro-5-fluoro-6-hydroxy-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 84802653
1-(2,4,6-trifluorophenyl)cyclopropane-1-carboxylic acid
CID 83412613
1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxylic acid
CID 117112363
1-(3,4,5-trifluoro-2-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 84795239
1-(4-bromo-3,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 84811106
1-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117363584

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid (CID 117472822) is 1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid is O=C(O)C1(c2c(O)c(F)cc(Br)c2F)CC1.
What is the InChIKey of 1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is JFFQPVBTQHJDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2O3/c11-4-3-5(12)8(14)6(7(4)13)10(1-2-10)9(15)16/h3,14H,1-2H2,(H,15,16).
What are the key properties of 1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid?
1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 293.06 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117472822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).