cis-(1S,3R)-2,2-difluoro-3-methylcyclopropane-1-carboxylic acid

C5H6F2O2 — CID 95241077

IUPACcis-(1S,3R)-2,2-difluoro-3-methylcyclopropane-1-carboxylic acid
SMILESC[C@@H]1[C@@H](C(=O)O)C1(F)F
InChIInChI=1S/C5H6F2O2/c1-2-3(4(8)9)5(2,6)7/h2-3H,1H3,(H,8,9)/t2-,3+/m1/s1
InChIKeyAVEOEYKDGIQSBO-GBXIJSLDSA-N
MW136.10 g/mol
LogP0.97
Rot. Bonds1

About cis-(1S,3R)-2,2-difluoro-3-methylcyclopropane-1-carboxylic acid

cis-(1S,3R)-2,2-difluoro-3-methylcyclopropane-1-carboxylic acid (PubChem CID 95241077) has the molecular formula C5H6F2O2 and a molecular weight of 136.10 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-difluoro-3-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-difluoro-3-methylcyclopropane-1-carboxylic acid
PubChem CID95241077
Molecular FormulaC5H6F2O2
Molecular Weight136.10 g/mol
Exact Mass136.03
IUPAC Namecis-(1S,3R)-2,2-difluoro-3-methylcyclopropane-1-carboxylic acid
SMILESC[C@@H]1[C@@H](C(=O)O)C1(F)F
InChIInChI=1S/C5H6F2O2/c1-2-3(4(8)9)5(2,6)7/h2-3H,1H3,(H,8,9)/t2-,3+/m1/s1
InChIKeyAVEOEYKDGIQSBO-GBXIJSLDSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-Methylcyclopropanecarboxylic acid
CID 99873
4,4,4-Trifluoro-2-methylbutanoic acid
CID 2775536
rel-(1R,2R)-2-Methylcyclopropanecarboxylic acid
CID 6995705
Sbb069055
CID 6995703
4,4,4-Trifluoro-3-methylbutanoic acid
CID 136174
3,3-Difluorocyclobutane-1-carboxylic acid
CID 13777789
2-(Trifluoromethyl)butanoic acid
CID 17930807
2,2-Difluorocyclopropane-1-carboxylic acid
CID 2782823
rac-(1R,2R)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 13379936
2,2-Difluoro-1-methylcyclopropane-1-carboxylic acid
CID 14695229
(1S,2R)-2-(Difluoromethyl)cyclopropanecarboxylic acid
CID 124539982
2,2-Difluoro-3,3-dimethylcyclopropane-1-carboxylic acid
CID 45084724

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-difluoro-3-methylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-difluoro-3-methylcyclopropane-1-carboxylic acid (CID 95241077) is cis-(1S,3R)-2,2-difluoro-3-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-difluoro-3-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-difluoro-3-methylcyclopropane-1-carboxylic acid is C[C@@H]1[C@@H](C(=O)O)C1(F)F.
What is the InChIKey of cis-(1S,3R)-2,2-difluoro-3-methylcyclopropane-1-carboxylic acid?
The InChIKey is AVEOEYKDGIQSBO-GBXIJSLDSA-N. The full InChI is InChI=1S/C5H6F2O2/c1-2-3(4(8)9)5(2,6)7/h2-3H,1H3,(H,8,9)/t2-,3+/m1/s1.
What are the key properties of cis-(1S,3R)-2,2-difluoro-3-methylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-difluoro-3-methylcyclopropane-1-carboxylic acid has a molecular weight of 136.10 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-difluoro-3-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95241077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).