1-methyl-4-[4-(5,6,7-trifluoro-3-methylhept-1-ynyl)cyclohexyl]cyclohexane

C21H33F3 — CID 89220918

IUPAC1-methyl-4-[4-(5,6,7-trifluoro-3-methylhept-1-ynyl)cyclohexyl]cyclohexane
SMILESCC(C#CC1CCC(C2CCC(C)CC2)CC1)CC(F)C(F)CF
InChIInChI=1S/C21H33F3/c1-15-4-9-18(10-5-15)19-11-7-17(8-12-19)6-3-16(2)13-20(23)21(24)14-22/h15-21H,4-5,7-14H2,1-2H3
InChIKeyYONIITFXDJHJLK-UHFFFAOYSA-N
MW342.49 g/mol
LogP6.29
Rot. Bonds5

About 1-methyl-4-[4-(5,6,7-trifluoro-3-methylhept-1-ynyl)cyclohexyl]cyclohexane

1-methyl-4-[4-(5,6,7-trifluoro-3-methylhept-1-ynyl)cyclohexyl]cyclohexane (PubChem CID 89220918) has the molecular formula C21H33F3 and a molecular weight of 342.49 g/mol. Its IUPAC name is 1-methyl-4-[4-(5,6,7-trifluoro-3-methylhept-1-ynyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-methyl-4-[4-(5,6,7-trifluoro-3-methylhept-1-ynyl)cyclohexyl]cyclohexane
PubChem CID89220918
Molecular FormulaC21H33F3
Molecular Weight342.49 g/mol
Exact Mass342.25
IUPAC Name1-methyl-4-[4-(5,6,7-trifluoro-3-methylhept-1-ynyl)cyclohexyl]cyclohexane
SMILESCC(C#CC1CCC(C2CCC(C)CC2)CC1)CC(F)C(F)CF
InChIInChI=1S/C21H33F3/c1-15-4-9-18(10-5-15)19-11-7-17(8-12-19)6-3-16(2)13-20(23)21(24)14-22/h15-21H,4-5,7-14H2,1-2H3
InChIKeyYONIITFXDJHJLK-UHFFFAOYSA-N
XLogP6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.49
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(5,6,7-trifluoro-3-methylhept-1-ynyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-methyl-4-[4-(5,6,7-trifluoro-3-methylhept-1-ynyl)cyclohexyl]cyclohexane (CID 89220918) is 1-methyl-4-[4-(5,6,7-trifluoro-3-methylhept-1-ynyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-methyl-4-[4-(5,6,7-trifluoro-3-methylhept-1-ynyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-methyl-4-[4-(5,6,7-trifluoro-3-methylhept-1-ynyl)cyclohexyl]cyclohexane is CC(C#CC1CCC(C2CCC(C)CC2)CC1)CC(F)C(F)CF.
What is the InChIKey of 1-methyl-4-[4-(5,6,7-trifluoro-3-methylhept-1-ynyl)cyclohexyl]cyclohexane?
The InChIKey is YONIITFXDJHJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3/c1-15-4-9-18(10-5-15)19-11-7-17(8-12-19)6-3-16(2)13-20(23)21(24)14-22/h15-21H,4-5,7-14H2,1-2H3.
What are the key properties of 1-methyl-4-[4-(5,6,7-trifluoro-3-methylhept-1-ynyl)cyclohexyl]cyclohexane?
1-methyl-4-[4-(5,6,7-trifluoro-3-methylhept-1-ynyl)cyclohexyl]cyclohexane has a molecular weight of 342.49 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(5,6,7-trifluoro-3-methylhept-1-ynyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 89220918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).