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

C10H13F3O2 — CID 14245369

IUPACmethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1C(/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+
InChIKeyRLNSEZWOUPBTEJ-SNAWJCMRSA-N
MW222.21 g/mol
LogP2.55
Rot. Bonds2

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

methyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 14245369) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate
PubChem CID14245369
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Namemethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1C(/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+
InChIKeyRLNSEZWOUPBTEJ-SNAWJCMRSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate (CID 14245369) is methyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate is COC(=O)C1C(/C=C/C(F)(F)F)C1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is RLNSEZWOUPBTEJ-SNAWJCMRSA-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+.
What are the key properties of methyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate?
methyl 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 methyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 14245369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).