trans-(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid

C7H9F3O2 — CID 178190667

IUPACtrans-(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid
SMILESC[C@@]1(C(=O)O)C[C@H]1CC(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-6(5(11)12)2-4(6)3-7(8,9)10/h4H,2-3H2,1H3,(H,11,12)/t4-,6+/m0/s1
InChIKeyDFHZKYNOAFQSSS-UJURSFKZSA-N
MW182.14 g/mol
LogP2.05
Rot. Bonds2

About trans-(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid

trans-(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid (PubChem CID 178190667) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is trans-(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid
PubChem CID178190667
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Nametrans-(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid
SMILESC[C@@]1(C(=O)O)C[C@H]1CC(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-6(5(11)12)2-4(6)3-7(8,9)10/h4H,2-3H2,1H3,(H,11,12)/t4-,6+/m0/s1
InChIKeyDFHZKYNOAFQSSS-UJURSFKZSA-N
XLogP2.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

trans-(1R,2R)-2-fluoro-1-methylcyclopropane-1-carboxylic acid
CID 92980128
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
1-ethyl-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane
CID 121274275
trans-(1R,2R)-2-bromo-1-methylcyclopropane-1-carboxylic acid
CID 6355513
trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 165456562
3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79428854
1-[(1R,2S)-2-ethyl-1-methylcyclopropyl]ethanone
CID 89117681
2-(2,2-dichloro-3,3,3-trifluoropropyl)-1,1-dimethylcyclopropane
CID 70536698
1,2-dimethylcyclobutane-1,3-dicarboxylic acid
CID 155059571
2-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid
CID 175486493
2-(2-hydroxy-2-methylpropyl)-1-methylcyclopropan-1-ol
CID 15327064
4-(2,2,2-trifluoroethyl)oxolane-3-carboxylic acid
CID 84774751

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid (CID 178190667) is trans-(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid is C[C@@]1(C(=O)O)C[C@H]1CC(F)(F)F.
What is the InChIKey of trans-(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid?
The InChIKey is DFHZKYNOAFQSSS-UJURSFKZSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-6(5(11)12)2-4(6)3-7(8,9)10/h4H,2-3H2,1H3,(H,11,12)/t4-,6+/m0/s1.
What are the key properties of trans-(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid has a molecular weight of 182.14 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 178190667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).