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

C19H33FO — CID 19695441

IUPAC1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
SMILESCCCOC1CCC(C2CCC(/C=C/CCF)CC2)CC1
InChIInChI=1S/C19H33FO/c1-2-15-21-19-12-10-18(11-13-19)17-8-6-16(7-9-17)5-3-4-14-20/h3,5,16-19H,2,4,6-15H2,1H3/b5-3+
InChIKeySAFXRNQOCPTMFK-HWKANZROSA-N
MW296.47 g/mol
LogP5.69
Rot. Bonds7

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

1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane (PubChem CID 19695441) has the molecular formula C19H33FO and a molecular weight of 296.47 g/mol. Its IUPAC name is 1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
PubChem CID19695441
Molecular FormulaC19H33FO
Molecular Weight296.47 g/mol
Exact Mass296.25
IUPAC Name1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
SMILESCCCOC1CCC(C2CCC(/C=C/CCF)CC2)CC1
InChIInChI=1S/C19H33FO/c1-2-15-21-19-12-10-18(11-13-19)17-8-6-16(7-9-17)5-3-4-14-20/h3,5,16-19H,2,4,6-15H2,1H3/b5-3+
InChIKeySAFXRNQOCPTMFK-HWKANZROSA-N
XLogP5.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.47
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane?
The IUPAC name of 1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane (CID 19695441) is 1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane.
What is the SMILES notation for 1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane?
The canonical SMILES for 1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane is CCCOC1CCC(C2CCC(/C=C/CCF)CC2)CC1.
What is the InChIKey of 1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane?
The InChIKey is SAFXRNQOCPTMFK-HWKANZROSA-N. The full InChI is InChI=1S/C19H33FO/c1-2-15-21-19-12-10-18(11-13-19)17-8-6-16(7-9-17)5-3-4-14-20/h3,5,16-19H,2,4,6-15H2,1H3/b5-3+.
What are the key properties of 1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane?
1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane has a molecular weight of 296.47 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane is sourced from PubChem (CID 19695441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).