(1R)-3-(3-chloro-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C12H12ClFO2 — CID 59654079

IUPAC(1R)-3-(3-chloro-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(c2ccc(F)c(Cl)c2)[C@H]1C(=O)O
InChIInChI=1S/C12H12ClFO2/c1-12(2)9(10(12)11(15)16)6-3-4-8(14)7(13)5-6/h3-5,9-10H,1-2H3,(H,15,16)/t9?,10-/m0/s1
InChIKeyFOEAAVCWINAGQA-AXDSSHIGSA-N
MW242.68 g/mol
LogP3.30
Rot. Bonds2

About (1R)-3-(3-chloro-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

(1R)-3-(3-chloro-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 59654079) has the molecular formula C12H12ClFO2 and a molecular weight of 242.68 g/mol. Its IUPAC name is (1R)-3-(3-chloro-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-3-(3-chloro-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID59654079
Molecular FormulaC12H12ClFO2
Molecular Weight242.68 g/mol
Exact Mass242.05
IUPAC Name(1R)-3-(3-chloro-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(c2ccc(F)c(Cl)c2)[C@H]1C(=O)O
InChIInChI=1S/C12H12ClFO2/c1-12(2)9(10(12)11(15)16)6-3-4-8(14)7(13)5-6/h3-5,9-10H,1-2H3,(H,15,16)/t9?,10-/m0/s1
InChIKeyFOEAAVCWINAGQA-AXDSSHIGSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.68
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-(3-chloro-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of (1R)-3-(3-chloro-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 59654079) is (1R)-3-(3-chloro-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R)-3-(3-chloro-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1R)-3-(3-chloro-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(c2ccc(F)c(Cl)c2)[C@H]1C(=O)O.
What is the InChIKey of (1R)-3-(3-chloro-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is FOEAAVCWINAGQA-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H12ClFO2/c1-12(2)9(10(12)11(15)16)6-3-4-8(14)7(13)5-6/h3-5,9-10H,1-2H3,(H,15,16)/t9?,10-/m0/s1.
What are the key properties of (1R)-3-(3-chloro-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
(1R)-3-(3-chloro-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 242.68 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-(3-chloro-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59654079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).