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

C10H13F3O2 — CID 14245370

IUPACcis-methyl (1R,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-ZVCMNORXSA-N
MW222.21 g/mol
LogP2.55
Rot. Bonds2

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

cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 14245370) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate
PubChem CID14245370
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Namecis-methyl (1R,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-ZVCMNORXSA-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 cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate (CID 14245370) is cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,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 cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is RLNSEZWOUPBTEJ-ZVCMNORXSA-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 cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate?
cis-methyl (1R,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 cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 14245370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).