1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane

C25H44F2O — CID 140626220

IUPAC1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
SMILESCCCCOC1CCC(C2CCC(C3CCC(CCC)CC3)CC2)C(F)C1F
InChIInChI=1S/C25H44F2O/c1-3-5-17-28-23-16-15-22(24(26)25(23)27)21-13-11-20(12-14-21)19-9-7-18(6-4-2)8-10-19/h18-25H,3-17H2,1-2H3
InChIKeyMESJTCKVOZPNJZ-UHFFFAOYSA-N
MW398.62 g/mol
LogP7.67
Rot. Bonds8

About 1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane

1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane (PubChem CID 140626220) has the molecular formula C25H44F2O and a molecular weight of 398.62 g/mol. Its IUPAC name is 1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
PubChem CID140626220
Molecular FormulaC25H44F2O
Molecular Weight398.62 g/mol
Exact Mass398.34
IUPAC Name1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
SMILESCCCCOC1CCC(C2CCC(C3CCC(CCC)CC3)CC2)C(F)C1F
InChIInChI=1S/C25H44F2O/c1-3-5-17-28-23-16-15-22(24(26)25(23)27)21-13-11-20(12-14-21)19-9-7-18(6-4-2)8-10-19/h18-25H,3-17H2,1-2H3
InChIKeyMESJTCKVOZPNJZ-UHFFFAOYSA-N
XLogP7.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.62
LogP ≤ 57.67
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-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane (CID 140626220) is 1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane is CCCCOC1CCC(C2CCC(C3CCC(CCC)CC3)CC2)C(F)C1F.
What is the InChIKey of 1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is MESJTCKVOZPNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44F2O/c1-3-5-17-28-23-16-15-22(24(26)25(23)27)21-13-11-20(12-14-21)19-9-7-18(6-4-2)8-10-19/h18-25H,3-17H2,1-2H3.
What are the key properties of 1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane?
1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 398.62 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 140626220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).