1,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-ol

C23H36F2O — CID 174435121

IUPAC1,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-ol
SMILESCCCCCC1CCC(C2CCC(C3=CC(F)C(O)(F)C=C3)CC2)CC1
InChIInChI=1S/C23H36F2O/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-23(25,26)22(24)16-21/h14-20,22,26H,2-13H2,1H3
InChIKeyXCSIPJLTNHAPHG-UHFFFAOYSA-N
MW366.54 g/mol
LogP6.67
Rot. Bonds6

About 1,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-ol

1,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-ol (PubChem CID 174435121) has the molecular formula C23H36F2O and a molecular weight of 366.54 g/mol. Its IUPAC name is 1,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-ol
PubChem CID174435121
Molecular FormulaC23H36F2O
Molecular Weight366.54 g/mol
Exact Mass366.27
IUPAC Name1,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-ol
SMILESCCCCCC1CCC(C2CCC(C3=CC(F)C(O)(F)C=C3)CC2)CC1
InChIInChI=1S/C23H36F2O/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-23(25,26)22(24)16-21/h14-20,22,26H,2-13H2,1H3
InChIKeyXCSIPJLTNHAPHG-UHFFFAOYSA-N
XLogP6.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 56.67
H-Bond Donors ≤ 51
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 1,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-ol (CID 174435121) is 1,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-ol is CCCCCC1CCC(C2CCC(C3=CC(F)C(O)(F)C=C3)CC2)CC1.
What is the InChIKey of 1,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-ol?
The InChIKey is XCSIPJLTNHAPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2O/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-23(25,26)22(24)16-21/h14-20,22,26H,2-13H2,1H3.
What are the key properties of 1,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-ol?
1,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-ol has a molecular weight of 366.54 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 174435121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).