1-(3-fluoropropyl)-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane

C29H53F — CID 19352349

IUPAC1-(3-fluoropropyl)-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane
SMILESCCCCCCC1CCC(C2CCC(CCC3CCC(CCCF)CC3)CC2)CC1
InChIInChI=1S/C29H53F/c1-2-3-4-5-7-24-15-19-28(20-16-24)29-21-17-27(18-22-29)14-13-26-11-9-25(10-12-26)8-6-23-30/h24-29H,2-23H2,1H3
InChIKeyAMIIJADBJVVKEL-UHFFFAOYSA-N
MW420.74 g/mol
LogP9.91
Rot. Bonds12

About 1-(3-fluoropropyl)-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane

1-(3-fluoropropyl)-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane (PubChem CID 19352349) has the molecular formula C29H53F and a molecular weight of 420.74 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane.

Molecular Properties

Compound Name1-(3-fluoropropyl)-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane
PubChem CID19352349
Molecular FormulaC29H53F
Molecular Weight420.74 g/mol
Exact Mass420.41
IUPAC Name1-(3-fluoropropyl)-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane
SMILESCCCCCCC1CCC(C2CCC(CCC3CCC(CCCF)CC3)CC2)CC1
InChIInChI=1S/C29H53F/c1-2-3-4-5-7-24-15-19-28(20-16-24)29-21-17-27(18-22-29)14-13-26-11-9-25(10-12-26)8-6-23-30/h24-29H,2-23H2,1H3
InChIKeyAMIIJADBJVVKEL-UHFFFAOYSA-N
XLogP9.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.74
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(3-fluoropropyl)-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
The IUPAC name of 1-(3-fluoropropyl)-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane (CID 19352349) is 1-(3-fluoropropyl)-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane.
What is the SMILES notation for 1-(3-fluoropropyl)-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
The canonical SMILES for 1-(3-fluoropropyl)-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane is CCCCCCC1CCC(C2CCC(CCC3CCC(CCCF)CC3)CC2)CC1.
What is the InChIKey of 1-(3-fluoropropyl)-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
The InChIKey is AMIIJADBJVVKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53F/c1-2-3-4-5-7-24-15-19-28(20-16-24)29-21-17-27(18-22-29)14-13-26-11-9-25(10-12-26)8-6-23-30/h24-29H,2-23H2,1H3.
What are the key properties of 1-(3-fluoropropyl)-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
1-(3-fluoropropyl)-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane has a molecular weight of 420.74 g/mol, XLogP of 9.91, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane is sourced from PubChem (CID 19352349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).