trans-methyl (1S,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate

C10H13F3O2 — CID 134975730

IUPACtrans-methyl (1S,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](/C=C/C(F)(F)F)C1(C)C
InChIInChI=1S/C10H13F3O2/c1-9(2)6(4-5-10(11,12)13)7(9)8(14)15-3/h4-7H,1-3H3/b5-4+/t6-,7-/m1/s1
InChIKeyRLNSEZWOUPBTEJ-XIMOZBJHSA-N
MW222.21 g/mol
LogP2.55
Rot. Bonds2

About trans-methyl (1S,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate

trans-methyl (1S,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 134975730) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is trans-methyl (1S,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate
PubChem CID134975730
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Nametrans-methyl (1S,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](/C=C/C(F)(F)F)C1(C)C
InChIInChI=1S/C10H13F3O2/c1-9(2)6(4-5-10(11,12)13)7(9)8(14)15-3/h4-7H,1-3H3/b5-4+/t6-,7-/m1/s1
InChIKeyRLNSEZWOUPBTEJ-XIMOZBJHSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-methyl (1S,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate 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 trans-methyl (1S,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate (CID 134975730) is trans-methyl (1S,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate is COC(=O)[C@H]1[C@@H](/C=C/C(F)(F)F)C1(C)C.
What is the InChIKey of trans-methyl (1S,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is RLNSEZWOUPBTEJ-XIMOZBJHSA-N. The full InChI is InChI=1S/C10H13F3O2/c1-9(2)6(4-5-10(11,12)13)7(9)8(14)15-3/h4-7H,1-3H3/b5-4+/t6-,7-/m1/s1.
What are the key properties of trans-methyl (1S,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate?
trans-methyl (1S,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 222.21 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 134975730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).