1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]cyclohexane

C23H39F3 — CID 142900014

IUPAC1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]cyclohexane
SMILESCC1CCC(C2CCC(CCCCC3CC(F)C(F)C(F)C3)CC2)CC1
InChIInChI=1S/C23H39F3/c1-16-6-10-19(11-7-16)20-12-8-17(9-13-20)4-2-3-5-18-14-21(24)23(26)22(25)15-18/h16-23H,2-15H2,1H3
InChIKeyQBIULWAOBTYYLS-UHFFFAOYSA-N
MW372.56 g/mol
LogP7.60
Rot. Bonds6

About 1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]cyclohexane

1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]cyclohexane (PubChem CID 142900014) has the molecular formula C23H39F3 and a molecular weight of 372.56 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]cyclohexane.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]cyclohexane
PubChem CID142900014
Molecular FormulaC23H39F3
Molecular Weight372.56 g/mol
Exact Mass372.30
IUPAC Name1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]cyclohexane
SMILESCC1CCC(C2CCC(CCCCC3CC(F)C(F)C(F)C3)CC2)CC1
InChIInChI=1S/C23H39F3/c1-16-6-10-19(11-7-16)20-12-8-17(9-13-20)4-2-3-5-18-14-21(24)23(26)22(25)15-18/h16-23H,2-15H2,1H3
InChIKeyQBIULWAOBTYYLS-UHFFFAOYSA-N
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.56
LogP ≤ 57.60
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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Related Compounds

1,2-difluoro-3-(fluoromethyl)-5-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]cyclohexane
CID 142900031
1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane
CID 54248901
1-hexyl-4-(4-methylcyclohexyl)cyclohexane
CID 19850428
4-(4-butylcyclohexyl)-2-fluoro-1-(4-methylcyclohexyl)cyclohexane
CID 70911437
2,3-difluoro-1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane
CID 142486171
1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 543958
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-(3-fluoropropyl)-4-methylcyclohexane
CID 166888842
cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane
CID 90437111
1-[4-(7-fluorohept-4-enyl)cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane
CID 54243786

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]cyclohexane?
The IUPAC name of 1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]cyclohexane (CID 142900014) is 1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]cyclohexane.
What is the SMILES notation for 1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]cyclohexane?
The canonical SMILES for 1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]cyclohexane is CC1CCC(C2CCC(CCCCC3CC(F)C(F)C(F)C3)CC2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]cyclohexane?
The InChIKey is QBIULWAOBTYYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F3/c1-16-6-10-19(11-7-16)20-12-8-17(9-13-20)4-2-3-5-18-14-21(24)23(26)22(25)15-18/h16-23H,2-15H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]cyclohexane?
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]cyclohexane has a molecular weight of 372.56 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]cyclohexane is sourced from PubChem (CID 142900014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).