trans-(1R,2R)-2-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid

C10H7BrF2O2 — CID 141381096

IUPACtrans-(1R,2R)-2-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1c1cc(F)c(F)cc1Br
InChIInChI=1S/C10H7BrF2O2/c11-7-3-9(13)8(12)2-5(7)4-1-6(4)10(14)15/h2-4,6H,1H2,(H,14,15)/t4-,6+/m0/s1
InChIKeyYHHVAQJJXROBKB-UJURSFKZSA-N
MW277.06 g/mol
LogP2.92
Rot. Bonds2

About trans-(1R,2R)-2-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 141381096) has the molecular formula C10H7BrF2O2 and a molecular weight of 277.06 g/mol. Its IUPAC name is trans-(1R,2R)-2-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid
PubChem CID141381096
Molecular FormulaC10H7BrF2O2
Molecular Weight277.06 g/mol
Exact Mass275.96
IUPAC Nametrans-(1R,2R)-2-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1c1cc(F)c(F)cc1Br
InChIInChI=1S/C10H7BrF2O2/c11-7-3-9(13)8(12)2-5(7)4-1-6(4)10(14)15/h2-4,6H,1H2,(H,14,15)/t4-,6+/m0/s1
InChIKeyYHHVAQJJXROBKB-UJURSFKZSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.06
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888164
cis-(1S,2R)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888162
trans-(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropane-1-carboxylic acid
CID 96658212
trans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid
CID 95003995
2-(2-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 67289393
2-(2-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 158316657
cis-(1R,2S)-2-(4-fluoro-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 94361039
2-(5-bromo-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 116962934
trans-(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropane-1-carboxylic acid
CID 96662930
trans-(1R,2R)-2-(2,6-difluorophenyl)cyclopropane-1-carboxylic acid
CID 93299333
2-(4,5-dibromothiophen-2-yl)cyclopropane-1-carboxylic acid
CID 102843259
trans-(1R,2R)-2-(3-bromo-4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 154832180

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid (CID 141381096) is trans-(1R,2R)-2-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1c1cc(F)c(F)cc1Br.
What is the InChIKey of trans-(1R,2R)-2-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is YHHVAQJJXROBKB-UJURSFKZSA-N. The full InChI is InChI=1S/C10H7BrF2O2/c11-7-3-9(13)8(12)2-5(7)4-1-6(4)10(14)15/h2-4,6H,1H2,(H,14,15)/t4-,6+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 277.06 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 141381096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).