cis-(1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid

C9H11F3O2 — CID 22820056

IUPACcis-(1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](/C=C/C(F)(F)F)[C@H]1C(=O)O
InChIInChI=1S/C9H11F3O2/c1-8(2)5(6(8)7(13)14)3-4-9(10,11)12/h3-6H,1-2H3,(H,13,14)/b4-3+/t5-,6+/m1/s1
InChIKeyNEWUEEGNRXFZAP-ZRKSVAJOSA-N
MW208.18 g/mol
LogP2.46
Rot. Bonds2

About cis-(1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid

cis-(1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 22820056) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is cis-(1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID22820056
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Namecis-(1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](/C=C/C(F)(F)F)[C@H]1C(=O)O
InChIInChI=1S/C9H11F3O2/c1-8(2)5(6(8)7(13)14)3-4-9(10,11)12/h3-6H,1-2H3,(H,13,14)/b4-3+/t5-,6+/m1/s1
InChIKeyNEWUEEGNRXFZAP-ZRKSVAJOSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze cis-(1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid (CID 22820056) is cis-(1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](/C=C/C(F)(F)F)[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is NEWUEEGNRXFZAP-ZRKSVAJOSA-N. The full InChI is InChI=1S/C9H11F3O2/c1-8(2)5(6(8)7(13)14)3-4-9(10,11)12/h3-6H,1-2H3,(H,13,14)/b4-3+/t5-,6+/m1/s1.
What are the key properties of cis-(1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid?
cis-(1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 208.18 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 22820056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).