(3,4,5-trifluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate

C17H27F3O3 — CID 21351024

IUPAC(3,4,5-trifluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate
SMILESCCCCOC1CCC(C(=O)OC2CC(F)C(F)C(F)C2)CC1
InChIInChI=1S/C17H27F3O3/c1-2-3-8-22-12-6-4-11(5-7-12)17(21)23-13-9-14(18)16(20)15(19)10-13/h11-16H,2-10H2,1H3
InChIKeyOWFGEWLGJQZOSJ-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.08
Rot. Bonds6

About (3,4,5-trifluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate

(3,4,5-trifluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate (PubChem CID 21351024) has the molecular formula C17H27F3O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3,4,5-trifluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3,4,5-trifluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate
PubChem CID21351024
Molecular FormulaC17H27F3O3
Molecular Weight336.39 g/mol
Exact Mass336.19
IUPAC Name(3,4,5-trifluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate
SMILESCCCCOC1CCC(C(=O)OC2CC(F)C(F)C(F)C2)CC1
InChIInChI=1S/C17H27F3O3/c1-2-3-8-22-12-6-4-11(5-7-12)17(21)23-13-9-14(18)16(20)15(19)10-13/h11-16H,2-10H2,1H3
InChIKeyOWFGEWLGJQZOSJ-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate?
The IUPAC name of (3,4,5-trifluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate (CID 21351024) is (3,4,5-trifluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate.
What is the SMILES notation for (3,4,5-trifluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate?
The canonical SMILES for (3,4,5-trifluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate is CCCCOC1CCC(C(=O)OC2CC(F)C(F)C(F)C2)CC1.
What is the InChIKey of (3,4,5-trifluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate?
The InChIKey is OWFGEWLGJQZOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3O3/c1-2-3-8-22-12-6-4-11(5-7-12)17(21)23-13-9-14(18)16(20)15(19)10-13/h11-16H,2-10H2,1H3.
What are the key properties of (3,4,5-trifluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate?
(3,4,5-trifluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate is sourced from PubChem (CID 21351024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).