1-cyclohexyl-4-(5,5,5-trifluoro-4-heptoxypentyl)cyclohexane

C24H43F3O — CID 19026678

IUPAC1-cyclohexyl-4-(5,5,5-trifluoro-4-heptoxypentyl)cyclohexane
SMILESCCCCCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C24H43F3O/c1-2-3-4-5-9-19-28-23(24(25,26)27)14-10-11-20-15-17-22(18-16-20)21-12-7-6-8-13-21/h20-23H,2-19H2,1H3
InChIKeyJFEREVJUEQKSTQ-UHFFFAOYSA-N
MW404.60 g/mol
LogP8.46
Rot. Bonds12

About 1-cyclohexyl-4-(5,5,5-trifluoro-4-heptoxypentyl)cyclohexane

1-cyclohexyl-4-(5,5,5-trifluoro-4-heptoxypentyl)cyclohexane (PubChem CID 19026678) has the molecular formula C24H43F3O and a molecular weight of 404.60 g/mol. Its IUPAC name is 1-cyclohexyl-4-(5,5,5-trifluoro-4-heptoxypentyl)cyclohexane.

Molecular Properties

Compound Name1-cyclohexyl-4-(5,5,5-trifluoro-4-heptoxypentyl)cyclohexane
PubChem CID19026678
Molecular FormulaC24H43F3O
Molecular Weight404.60 g/mol
Exact Mass404.33
IUPAC Name1-cyclohexyl-4-(5,5,5-trifluoro-4-heptoxypentyl)cyclohexane
SMILESCCCCCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C24H43F3O/c1-2-3-4-5-9-19-28-23(24(25,26)27)14-10-11-20-15-17-22(18-16-20)21-12-7-6-8-13-21/h20-23H,2-19H2,1H3
InChIKeyJFEREVJUEQKSTQ-UHFFFAOYSA-N
XLogP8.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 58.46
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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Related Compounds

(trans,trans)-4-Propoxy-4'-propyl-1,1'-bicyclohexyl
CID 545355
1-Methoxy-4-(4-propylcyclohexyl)cyclohexane
CID 556851
1,1'-Bicyclohexyl, 4-methoxy-4'-pentyl-
CID 556870
1-Ethoxy-4-(4-pentylcyclohexyl)cyclohexane
CID 559127
(trans,trans)-4-Ethoxy-4'-propyl-1,1'-bicyclohexyl
CID 559130
4-(Methoxymethyl)-4'-pentyl-1,1'-bi(cyclohexane)
CID 565313
1-[(4-Pentylcyclohexoxy)methyl]-4-(4-propylcyclohexyl)cyclohexane
CID 22886322
(trans,trans)-4-Propyl-4a(2)-[[(trans-4-propylcyclohexyl)oxy]methyl]-1,1a(2)-bicyclohexyl
CID 22886327
1-Ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
CID 57298880
1-Ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 118971049
1,1'-Bicyclohexyl, 4-(methoxymethyl)-4'-propyl-
CID 565325
Difluorothromboxane
CID 129674200

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-(5,5,5-trifluoro-4-heptoxypentyl)cyclohexane?
The IUPAC name of 1-cyclohexyl-4-(5,5,5-trifluoro-4-heptoxypentyl)cyclohexane (CID 19026678) is 1-cyclohexyl-4-(5,5,5-trifluoro-4-heptoxypentyl)cyclohexane.
What is the SMILES notation for 1-cyclohexyl-4-(5,5,5-trifluoro-4-heptoxypentyl)cyclohexane?
The canonical SMILES for 1-cyclohexyl-4-(5,5,5-trifluoro-4-heptoxypentyl)cyclohexane is CCCCCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-4-(5,5,5-trifluoro-4-heptoxypentyl)cyclohexane?
The InChIKey is JFEREVJUEQKSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43F3O/c1-2-3-4-5-9-19-28-23(24(25,26)27)14-10-11-20-15-17-22(18-16-20)21-12-7-6-8-13-21/h20-23H,2-19H2,1H3.
What are the key properties of 1-cyclohexyl-4-(5,5,5-trifluoro-4-heptoxypentyl)cyclohexane?
1-cyclohexyl-4-(5,5,5-trifluoro-4-heptoxypentyl)cyclohexane has a molecular weight of 404.60 g/mol, XLogP of 8.46, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-(5,5,5-trifluoro-4-heptoxypentyl)cyclohexane is sourced from PubChem (CID 19026678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).