1-[(E)-4-fluorobut-1-enyl]-4-(4-hexylcyclohexyl)cyclohexane

C22H39F — CID 19695278

IUPAC1-[(E)-4-fluorobut-1-enyl]-4-(4-hexylcyclohexyl)cyclohexane
SMILESCCCCCCC1CCC(C2CCC(/C=C/CCF)CC2)CC1
InChIInChI=1S/C22H39F/c1-2-3-4-5-8-19-10-14-21(15-11-19)22-16-12-20(13-17-22)9-6-7-18-23/h6,9,19-22H,2-5,7-8,10-18H2,1H3/b9-6+
InChIKeyNTLLBWMQYNFUPH-RMKNXTFCSA-N
MW322.55 g/mol
LogP7.49
Rot. Bonds9

About 1-[(E)-4-fluorobut-1-enyl]-4-(4-hexylcyclohexyl)cyclohexane

1-[(E)-4-fluorobut-1-enyl]-4-(4-hexylcyclohexyl)cyclohexane (PubChem CID 19695278) has the molecular formula C22H39F and a molecular weight of 322.55 g/mol. Its IUPAC name is 1-[(E)-4-fluorobut-1-enyl]-4-(4-hexylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[(E)-4-fluorobut-1-enyl]-4-(4-hexylcyclohexyl)cyclohexane
PubChem CID19695278
Molecular FormulaC22H39F
Molecular Weight322.55 g/mol
Exact Mass322.30
IUPAC Name1-[(E)-4-fluorobut-1-enyl]-4-(4-hexylcyclohexyl)cyclohexane
SMILESCCCCCCC1CCC(C2CCC(/C=C/CCF)CC2)CC1
InChIInChI=1S/C22H39F/c1-2-3-4-5-8-19-10-14-21(15-11-19)22-16-12-20(13-17-22)9-6-7-18-23/h6,9,19-22H,2-5,7-8,10-18H2,1H3/b9-6+
InChIKeyNTLLBWMQYNFUPH-RMKNXTFCSA-N
XLogP7.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.55
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-fluorobut-1-enyl]-4-(4-hexylcyclohexyl)cyclohexane?
The IUPAC name of 1-[(E)-4-fluorobut-1-enyl]-4-(4-hexylcyclohexyl)cyclohexane (CID 19695278) is 1-[(E)-4-fluorobut-1-enyl]-4-(4-hexylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[(E)-4-fluorobut-1-enyl]-4-(4-hexylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[(E)-4-fluorobut-1-enyl]-4-(4-hexylcyclohexyl)cyclohexane is CCCCCCC1CCC(C2CCC(/C=C/CCF)CC2)CC1.
What is the InChIKey of 1-[(E)-4-fluorobut-1-enyl]-4-(4-hexylcyclohexyl)cyclohexane?
The InChIKey is NTLLBWMQYNFUPH-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H39F/c1-2-3-4-5-8-19-10-14-21(15-11-19)22-16-12-20(13-17-22)9-6-7-18-23/h6,9,19-22H,2-5,7-8,10-18H2,1H3/b9-6+.
What are the key properties of 1-[(E)-4-fluorobut-1-enyl]-4-(4-hexylcyclohexyl)cyclohexane?
1-[(E)-4-fluorobut-1-enyl]-4-(4-hexylcyclohexyl)cyclohexane has a molecular weight of 322.55 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-fluorobut-1-enyl]-4-(4-hexylcyclohexyl)cyclohexane is sourced from PubChem (CID 19695278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).