(3,4,5-trifluorocyclohexyl) 4-but-3-enylcyclohexane-1-carboxylate

C17H25F3O2 — CID 89390377

IUPAC(3,4,5-trifluorocyclohexyl) 4-but-3-enylcyclohexane-1-carboxylate
SMILESC=CCCC1CCC(C(=O)OC2CC(F)C(F)C(F)C2)CC1
InChIInChI=1S/C17H25F3O2/c1-2-3-4-11-5-7-12(8-6-11)17(21)22-13-9-14(18)16(20)15(19)10-13/h2,11-16H,1,3-10H2
InChIKeyICIMPNYNIGPNRR-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.48
Rot. Bonds5

About (3,4,5-trifluorocyclohexyl) 4-but-3-enylcyclohexane-1-carboxylate

(3,4,5-trifluorocyclohexyl) 4-but-3-enylcyclohexane-1-carboxylate (PubChem CID 89390377) has the molecular formula C17H25F3O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (3,4,5-trifluorocyclohexyl) 4-but-3-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3,4,5-trifluorocyclohexyl) 4-but-3-enylcyclohexane-1-carboxylate
PubChem CID89390377
Molecular FormulaC17H25F3O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name(3,4,5-trifluorocyclohexyl) 4-but-3-enylcyclohexane-1-carboxylate
SMILESC=CCCC1CCC(C(=O)OC2CC(F)C(F)C(F)C2)CC1
InChIInChI=1S/C17H25F3O2/c1-2-3-4-11-5-7-12(8-6-11)17(21)22-13-9-14(18)16(20)15(19)10-13/h2,11-16H,1,3-10H2
InChIKeyICIMPNYNIGPNRR-UHFFFAOYSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.48
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 (3,4,5-trifluorocyclohexyl) 4-but-3-enylcyclohexane-1-carboxylate?
The IUPAC name of (3,4,5-trifluorocyclohexyl) 4-but-3-enylcyclohexane-1-carboxylate (CID 89390377) is (3,4,5-trifluorocyclohexyl) 4-but-3-enylcyclohexane-1-carboxylate.
What is the SMILES notation for (3,4,5-trifluorocyclohexyl) 4-but-3-enylcyclohexane-1-carboxylate?
The canonical SMILES for (3,4,5-trifluorocyclohexyl) 4-but-3-enylcyclohexane-1-carboxylate is C=CCCC1CCC(C(=O)OC2CC(F)C(F)C(F)C2)CC1.
What is the InChIKey of (3,4,5-trifluorocyclohexyl) 4-but-3-enylcyclohexane-1-carboxylate?
The InChIKey is ICIMPNYNIGPNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O2/c1-2-3-4-11-5-7-12(8-6-11)17(21)22-13-9-14(18)16(20)15(19)10-13/h2,11-16H,1,3-10H2.
What are the key properties of (3,4,5-trifluorocyclohexyl) 4-but-3-enylcyclohexane-1-carboxylate?
(3,4,5-trifluorocyclohexyl) 4-but-3-enylcyclohexane-1-carboxylate has a molecular weight of 318.38 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorocyclohexyl) 4-but-3-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 89390377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).