ethyl 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylate

C12H17F3O2 — CID 66817607

IUPACethyl 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=CCC(F)(F)F)CC1
InChIInChI=1S/C12H17F3O2/c1-2-17-11(16)10-5-3-9(4-6-10)7-8-12(13,14)15/h7,10H,2-6,8H2,1H3/b9-7-
InChIKeyVHDYZPHDWVYQMT-CLFYSBASSA-N
MW250.26 g/mol
LogP3.62
Rot. Bonds3

About ethyl 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylate

ethyl 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylate (PubChem CID 66817607) has the molecular formula C12H17F3O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is ethyl 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylate
PubChem CID66817607
Molecular FormulaC12H17F3O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Nameethyl 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=CCC(F)(F)F)CC1
InChIInChI=1S/C12H17F3O2/c1-2-17-11(16)10-5-3-9(4-6-10)7-8-12(13,14)15/h7,10H,2-6,8H2,1H3/b9-7-
InChIKeyVHDYZPHDWVYQMT-CLFYSBASSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 53.62
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 ethyl 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylate (CID 66817607) is ethyl 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(=CCC(F)(F)F)CC1.
What is the InChIKey of ethyl 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylate?
The InChIKey is VHDYZPHDWVYQMT-CLFYSBASSA-N. The full InChI is InChI=1S/C12H17F3O2/c1-2-17-11(16)10-5-3-9(4-6-10)7-8-12(13,14)15/h7,10H,2-6,8H2,1H3/b9-7-.
What are the key properties of ethyl 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylate?
ethyl 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylate has a molecular weight of 250.26 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylate is sourced from PubChem (CID 66817607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).