6-[4-(fluoromethyl)cyclohexyl]-1-methyl-3-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexene

C27H45F — CID 70797435

IUPAC6-[4-(fluoromethyl)cyclohexyl]-1-methyl-3-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexene
SMILESCC1=CC(C2CCC(C3CCC(C)CC3)CC2)CCC1C1CCC(CF)CC1
InChIInChI=1S/C27H45F/c1-19-3-7-22(8-4-19)23-11-13-24(14-12-23)26-15-16-27(20(2)17-26)25-9-5-21(18-28)6-10-25/h17,19,21-27H,3-16,18H2,1-2H3
InChIKeySMKVHQDBFPGBPC-UHFFFAOYSA-N
MW388.66 g/mol
LogP8.37
Rot. Bonds4

About 6-[4-(fluoromethyl)cyclohexyl]-1-methyl-3-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexene

6-[4-(fluoromethyl)cyclohexyl]-1-methyl-3-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexene (PubChem CID 70797435) has the molecular formula C27H45F and a molecular weight of 388.66 g/mol. Its IUPAC name is 6-[4-(fluoromethyl)cyclohexyl]-1-methyl-3-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexene.

Molecular Properties

Compound Name6-[4-(fluoromethyl)cyclohexyl]-1-methyl-3-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexene
PubChem CID70797435
Molecular FormulaC27H45F
Molecular Weight388.66 g/mol
Exact Mass388.35
IUPAC Name6-[4-(fluoromethyl)cyclohexyl]-1-methyl-3-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexene
SMILESCC1=CC(C2CCC(C3CCC(C)CC3)CC2)CCC1C1CCC(CF)CC1
InChIInChI=1S/C27H45F/c1-19-3-7-22(8-4-19)23-11-13-24(14-12-23)26-15-16-27(20(2)17-26)25-9-5-21(18-28)6-10-25/h17,19,21-27H,3-16,18H2,1-2H3
InChIKeySMKVHQDBFPGBPC-UHFFFAOYSA-N
XLogP8.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.66
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(fluoromethyl)cyclohexyl]-1-methyl-3-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexene?
The IUPAC name of 6-[4-(fluoromethyl)cyclohexyl]-1-methyl-3-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexene (CID 70797435) is 6-[4-(fluoromethyl)cyclohexyl]-1-methyl-3-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexene.
What is the SMILES notation for 6-[4-(fluoromethyl)cyclohexyl]-1-methyl-3-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexene?
The canonical SMILES for 6-[4-(fluoromethyl)cyclohexyl]-1-methyl-3-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexene is CC1=CC(C2CCC(C3CCC(C)CC3)CC2)CCC1C1CCC(CF)CC1.
What is the InChIKey of 6-[4-(fluoromethyl)cyclohexyl]-1-methyl-3-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexene?
The InChIKey is SMKVHQDBFPGBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45F/c1-19-3-7-22(8-4-19)23-11-13-24(14-12-23)26-15-16-27(20(2)17-26)25-9-5-21(18-28)6-10-25/h17,19,21-27H,3-16,18H2,1-2H3.
What are the key properties of 6-[4-(fluoromethyl)cyclohexyl]-1-methyl-3-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexene?
6-[4-(fluoromethyl)cyclohexyl]-1-methyl-3-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexene has a molecular weight of 388.66 g/mol, XLogP of 8.37, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(fluoromethyl)cyclohexyl]-1-methyl-3-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexene is sourced from PubChem (CID 70797435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).