1-ethyl-1-fluoro-3,5-dimethyl-3-(5,5,5-trifluoro-2-propan-2-yloxypentoxy)cyclohexane

C18H32F4O2 — CID 58107267

IUPAC1-ethyl-1-fluoro-3,5-dimethyl-3-(5,5,5-trifluoro-2-propan-2-yloxypentoxy)cyclohexane
SMILESCCC1(F)CC(C)CC(C)(OCC(CCC(F)(F)F)OC(C)C)C1
InChIInChI=1S/C18H32F4O2/c1-6-17(19)10-14(4)9-16(5,12-17)23-11-15(24-13(2)3)7-8-18(20,21)22/h13-15H,6-12H2,1-5H3
InChIKeyKMZHUIKPYYRDRP-UHFFFAOYSA-N
MW356.44 g/mol
LogP5.84
Rot. Bonds8

About 1-ethyl-1-fluoro-3,5-dimethyl-3-(5,5,5-trifluoro-2-propan-2-yloxypentoxy)cyclohexane

1-ethyl-1-fluoro-3,5-dimethyl-3-(5,5,5-trifluoro-2-propan-2-yloxypentoxy)cyclohexane (PubChem CID 58107267) has the molecular formula C18H32F4O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 1-ethyl-1-fluoro-3,5-dimethyl-3-(5,5,5-trifluoro-2-propan-2-yloxypentoxy)cyclohexane.

Molecular Properties

Compound Name1-ethyl-1-fluoro-3,5-dimethyl-3-(5,5,5-trifluoro-2-propan-2-yloxypentoxy)cyclohexane
PubChem CID58107267
Molecular FormulaC18H32F4O2
Molecular Weight356.44 g/mol
Exact Mass356.23
IUPAC Name1-ethyl-1-fluoro-3,5-dimethyl-3-(5,5,5-trifluoro-2-propan-2-yloxypentoxy)cyclohexane
SMILESCCC1(F)CC(C)CC(C)(OCC(CCC(F)(F)F)OC(C)C)C1
InChIInChI=1S/C18H32F4O2/c1-6-17(19)10-14(4)9-16(5,12-17)23-11-15(24-13(2)3)7-8-18(20,21)22/h13-15H,6-12H2,1-5H3
InChIKeyKMZHUIKPYYRDRP-UHFFFAOYSA-N
XLogP5.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.44
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-fluoro-3,5-dimethyl-3-(5,5,5-trifluoro-2-propan-2-yloxypentoxy)cyclohexane?
The IUPAC name of 1-ethyl-1-fluoro-3,5-dimethyl-3-(5,5,5-trifluoro-2-propan-2-yloxypentoxy)cyclohexane (CID 58107267) is 1-ethyl-1-fluoro-3,5-dimethyl-3-(5,5,5-trifluoro-2-propan-2-yloxypentoxy)cyclohexane.
What is the SMILES notation for 1-ethyl-1-fluoro-3,5-dimethyl-3-(5,5,5-trifluoro-2-propan-2-yloxypentoxy)cyclohexane?
The canonical SMILES for 1-ethyl-1-fluoro-3,5-dimethyl-3-(5,5,5-trifluoro-2-propan-2-yloxypentoxy)cyclohexane is CCC1(F)CC(C)CC(C)(OCC(CCC(F)(F)F)OC(C)C)C1.
What is the InChIKey of 1-ethyl-1-fluoro-3,5-dimethyl-3-(5,5,5-trifluoro-2-propan-2-yloxypentoxy)cyclohexane?
The InChIKey is KMZHUIKPYYRDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F4O2/c1-6-17(19)10-14(4)9-16(5,12-17)23-11-15(24-13(2)3)7-8-18(20,21)22/h13-15H,6-12H2,1-5H3.
What are the key properties of 1-ethyl-1-fluoro-3,5-dimethyl-3-(5,5,5-trifluoro-2-propan-2-yloxypentoxy)cyclohexane?
1-ethyl-1-fluoro-3,5-dimethyl-3-(5,5,5-trifluoro-2-propan-2-yloxypentoxy)cyclohexane has a molecular weight of 356.44 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-fluoro-3,5-dimethyl-3-(5,5,5-trifluoro-2-propan-2-yloxypentoxy)cyclohexane is sourced from PubChem (CID 58107267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).