1-heptoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane

C21H37F3O — CID 19026589

IUPAC1-heptoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
SMILESCCCCCCCOC1CCC(C2CCC(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C21H37F3O/c1-2-3-4-5-6-15-25-20-13-11-19(12-14-20)18-9-7-17(8-10-18)16-21(22,23)24/h17-20H,2-16H2,1H3
InChIKeyKSBDTTNKRNQIRC-UHFFFAOYSA-N
MW362.52 g/mol
LogP7.29
Rot. Bonds9

About 1-heptoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane

1-heptoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane (PubChem CID 19026589) has the molecular formula C21H37F3O and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-heptoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-heptoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
PubChem CID19026589
Molecular FormulaC21H37F3O
Molecular Weight362.52 g/mol
Exact Mass362.28
IUPAC Name1-heptoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
SMILESCCCCCCCOC1CCC(C2CCC(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C21H37F3O/c1-2-3-4-5-6-15-25-20-13-11-19(12-14-20)18-9-7-17(8-10-18)16-21(22,23)24/h17-20H,2-16H2,1H3
InChIKeyKSBDTTNKRNQIRC-UHFFFAOYSA-N
XLogP7.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-heptoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-heptoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane (CID 19026589) is 1-heptoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-heptoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-heptoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane is CCCCCCCOC1CCC(C2CCC(CC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-heptoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane?
The InChIKey is KSBDTTNKRNQIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F3O/c1-2-3-4-5-6-15-25-20-13-11-19(12-14-20)18-9-7-17(8-10-18)16-21(22,23)24/h17-20H,2-16H2,1H3.
What are the key properties of 1-heptoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane?
1-heptoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane has a molecular weight of 362.52 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 19026589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).