cis-(1R,3S)-3-(3-bromo-2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C9H12BrFO2 — CID 54465683

IUPACcis-(1R,3S)-3-(3-bromo-2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C=C(F)CBr)[C@H]1C(=O)O
InChIInChI=1S/C9H12BrFO2/c1-9(2)6(3-5(11)4-10)7(9)8(12)13/h3,6-7H,4H2,1-2H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyXERFRNHYRKOTKT-RQJHMYQMSA-N
MW251.09 g/mol
LogP2.59
Rot. Bonds3

About cis-(1R,3S)-3-(3-bromo-2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-(3-bromo-2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 54465683) has the molecular formula C9H12BrFO2 and a molecular weight of 251.09 g/mol. Its IUPAC name is cis-(1R,3S)-3-(3-bromo-2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(3-bromo-2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID54465683
Molecular FormulaC9H12BrFO2
Molecular Weight251.09 g/mol
Exact Mass250.00
IUPAC Namecis-(1R,3S)-3-(3-bromo-2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C=C(F)CBr)[C@H]1C(=O)O
InChIInChI=1S/C9H12BrFO2/c1-9(2)6(3-5(11)4-10)7(9)8(12)13/h3,6-7H,4H2,1-2H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyXERFRNHYRKOTKT-RQJHMYQMSA-N
XLogP2.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.09
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(3-bromo-2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(3-bromo-2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 54465683) is cis-(1R,3S)-3-(3-bromo-2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(3-bromo-2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(3-bromo-2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C=C(F)CBr)[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,3S)-3-(3-bromo-2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is XERFRNHYRKOTKT-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H12BrFO2/c1-9(2)6(3-5(11)4-10)7(9)8(12)13/h3,6-7H,4H2,1-2H3,(H,12,13)/t6-,7+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(3-bromo-2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-(3-bromo-2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 251.09 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(3-bromo-2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 54465683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).