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

C33H57F3O — CID 90436977

IUPAC1-[2-[4-(4-butoxy-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCCOC1CCC(C2CCC(CCC3CCC(C4CCC(CCC)CC4)C(F)C3F)CC2)CC1F
InChIInChI=1S/C33H57F3O/c1-3-5-21-37-31-20-18-28(22-30(31)34)25-12-7-24(8-13-25)11-16-27-17-19-29(33(36)32(27)35)26-14-9-23(6-4-2)10-15-26/h23-33H,3-22H2,1-2H3
InChIKeyMGCXXBDPZQIWSQ-UHFFFAOYSA-N
MW526.81 g/mol
LogP10.21
Rot. Bonds11

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

1-[2-[4-(4-butoxy-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane (PubChem CID 90436977) has the molecular formula C33H57F3O and a molecular weight of 526.81 g/mol. Its IUPAC name is 1-[2-[4-(4-butoxy-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[2-[4-(4-butoxy-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
PubChem CID90436977
Molecular FormulaC33H57F3O
Molecular Weight526.81 g/mol
Exact Mass526.44
IUPAC Name1-[2-[4-(4-butoxy-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCCOC1CCC(C2CCC(CCC3CCC(C4CCC(CCC)CC4)C(F)C3F)CC2)CC1F
InChIInChI=1S/C33H57F3O/c1-3-5-21-37-31-20-18-28(22-30(31)34)25-12-7-24(8-13-25)11-16-27-17-19-29(33(36)32(27)35)26-14-9-23(6-4-2)10-15-26/h23-33H,3-22H2,1-2H3
InChIKeyMGCXXBDPZQIWSQ-UHFFFAOYSA-N
XLogP10.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.81
LogP ≤ 510.21
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-[2-[4-(4-butoxy-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane?
The IUPAC name of 1-[2-[4-(4-butoxy-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane (CID 90436977) is 1-[2-[4-(4-butoxy-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[2-[4-(4-butoxy-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[2-[4-(4-butoxy-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane is CCCCOC1CCC(C2CCC(CCC3CCC(C4CCC(CCC)CC4)C(F)C3F)CC2)CC1F.
What is the InChIKey of 1-[2-[4-(4-butoxy-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane?
The InChIKey is MGCXXBDPZQIWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57F3O/c1-3-5-21-37-31-20-18-28(22-30(31)34)25-12-7-24(8-13-25)11-16-27-17-19-29(33(36)32(27)35)26-14-9-23(6-4-2)10-15-26/h23-33H,3-22H2,1-2H3.
What are the key properties of 1-[2-[4-(4-butoxy-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane?
1-[2-[4-(4-butoxy-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane has a molecular weight of 526.81 g/mol, XLogP of 10.21, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-butoxy-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane is sourced from PubChem (CID 90436977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).