1-(difluoromethyl)-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexane

C20H30F2 — CID 18657542

IUPAC1-(difluoromethyl)-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexane
SMILESCCCC1CCC(/C=C/C#CC2CCC(C(F)F)CC2)CC1
InChIInChI=1S/C20H30F2/c1-2-5-16-8-10-17(11-9-16)6-3-4-7-18-12-14-19(15-13-18)20(21)22/h3,6,16-20H,2,5,8-15H2,1H3/b6-3+
InChIKeyRLXIWIKHNDCYQZ-ZZXKWVIFSA-N
MW308.46 g/mol
LogP6.22
Rot. Bonds4

About 1-(difluoromethyl)-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexane

1-(difluoromethyl)-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexane (PubChem CID 18657542) has the molecular formula C20H30F2 and a molecular weight of 308.46 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexane.

Molecular Properties

Compound Name1-(difluoromethyl)-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexane
PubChem CID18657542
Molecular FormulaC20H30F2
Molecular Weight308.46 g/mol
Exact Mass308.23
IUPAC Name1-(difluoromethyl)-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexane
SMILESCCCC1CCC(/C=C/C#CC2CCC(C(F)F)CC2)CC1
InChIInChI=1S/C20H30F2/c1-2-5-16-8-10-17(11-9-16)6-3-4-7-18-12-14-19(15-13-18)20(21)22/h3,6,16-20H,2,5,8-15H2,1H3/b6-3+
InChIKeyRLXIWIKHNDCYQZ-ZZXKWVIFSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 56.22
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-(difluoromethyl)-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexane?
The IUPAC name of 1-(difluoromethyl)-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexane (CID 18657542) is 1-(difluoromethyl)-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexane.
What is the SMILES notation for 1-(difluoromethyl)-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexane?
The canonical SMILES for 1-(difluoromethyl)-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexane is CCCC1CCC(/C=C/C#CC2CCC(C(F)F)CC2)CC1.
What is the InChIKey of 1-(difluoromethyl)-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexane?
The InChIKey is RLXIWIKHNDCYQZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H30F2/c1-2-5-16-8-10-17(11-9-16)6-3-4-7-18-12-14-19(15-13-18)20(21)22/h3,6,16-20H,2,5,8-15H2,1H3/b6-3+.
What are the key properties of 1-(difluoromethyl)-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexane?
1-(difluoromethyl)-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexane has a molecular weight of 308.46 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexane is sourced from PubChem (CID 18657542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).