(1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid

C5H6F2O2 — CID 86313116

IUPAC(1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC1(F)F
InChIInChI=1S/C5H6F2O2/c1-4(3(8)9)2-5(4,6)7/h2H2,1H3,(H,8,9)/t4-/m0/s1
InChIKeyHLFLYOQLHYYNLT-BYPYZUCNSA-N
MW136.10 g/mol
LogP1.12
Rot. Bonds1

About (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid

(1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid (PubChem CID 86313116) has the molecular formula C5H6F2O2 and a molecular weight of 136.10 g/mol. Its IUPAC name is (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid
PubChem CID86313116
Molecular FormulaC5H6F2O2
Molecular Weight136.10 g/mol
Exact Mass136.03
IUPAC Name(1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC1(F)F
InChIInChI=1S/C5H6F2O2/c1-4(3(8)9)2-5(4,6)7/h2H2,1H3,(H,8,9)/t4-/m0/s1
InChIKeyHLFLYOQLHYYNLT-BYPYZUCNSA-N
XLogP1.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.10
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid (CID 86313116) is (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid is C[C@@]1(C(=O)O)CC1(F)F.
What is the InChIKey of (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid?
The InChIKey is HLFLYOQLHYYNLT-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H6F2O2/c1-4(3(8)9)2-5(4,6)7/h2H2,1H3,(H,8,9)/t4-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid?
(1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid has a molecular weight of 136.10 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 86313116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).