trans-(1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylic acid

C10H8BrFO2 — CID 95735280

IUPACtrans-(1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1c1ccc(Br)c(F)c1
InChIInChI=1S/C10H8BrFO2/c11-8-2-1-5(3-9(8)12)6-4-7(6)10(13)14/h1-3,6-7H,4H2,(H,13,14)/t6-,7+/m1/s1
InChIKeyUGCIWWFJQQRKOR-RQJHMYQMSA-N
MW259.07 g/mol
LogP2.78
Rot. Bonds2

About trans-(1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 95735280) has the molecular formula C10H8BrFO2 and a molecular weight of 259.07 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylic acid
PubChem CID95735280
Molecular FormulaC10H8BrFO2
Molecular Weight259.07 g/mol
Exact Mass257.97
IUPAC Nametrans-(1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1c1ccc(Br)c(F)c1
InChIInChI=1S/C10H8BrFO2/c11-8-2-1-5(3-9(8)12)6-4-7(6)10(13)14/h1-3,6-7H,4H2,(H,13,14)/t6-,7+/m1/s1
InChIKeyUGCIWWFJQQRKOR-RQJHMYQMSA-N
XLogP2.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylic acid (CID 95735280) is trans-(1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1c1ccc(Br)c(F)c1.
What is the InChIKey of trans-(1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is UGCIWWFJQQRKOR-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H8BrFO2/c11-8-2-1-5(3-9(8)12)6-4-7(6)10(13)14/h1-3,6-7H,4H2,(H,13,14)/t6-,7+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 259.07 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 95735280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).