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

C17H29F — CID 19695217

IUPAC1-[(E)-4-fluorobut-1-enyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESCC1CCC(C2CCC(/C=C/CCF)CC2)CC1
InChIInChI=1S/C17H29F/c1-14-5-9-16(10-6-14)17-11-7-15(8-12-17)4-2-3-13-18/h2,4,14-17H,3,5-13H2,1H3/b4-2+
InChIKeyOJKFFDRSVZQJFB-DUXPYHPUSA-N
MW252.42 g/mol
LogP5.53
Rot. Bonds4

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

1-[(E)-4-fluorobut-1-enyl]-4-(4-methylcyclohexyl)cyclohexane (PubChem CID 19695217) has the molecular formula C17H29F and a molecular weight of 252.42 g/mol. Its IUPAC name is 1-[(E)-4-fluorobut-1-enyl]-4-(4-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[(E)-4-fluorobut-1-enyl]-4-(4-methylcyclohexyl)cyclohexane
PubChem CID19695217
Molecular FormulaC17H29F
Molecular Weight252.42 g/mol
Exact Mass252.23
IUPAC Name1-[(E)-4-fluorobut-1-enyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESCC1CCC(C2CCC(/C=C/CCF)CC2)CC1
InChIInChI=1S/C17H29F/c1-14-5-9-16(10-6-14)17-11-7-15(8-12-17)4-2-3-13-18/h2,4,14-17H,3,5-13H2,1H3/b4-2+
InChIKeyOJKFFDRSVZQJFB-DUXPYHPUSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.42
LogP ≤ 55.53
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 1-[(E)-4-fluorobut-1-enyl]-4-(4-methylcyclohexyl)cyclohexane?
The IUPAC name of 1-[(E)-4-fluorobut-1-enyl]-4-(4-methylcyclohexyl)cyclohexane (CID 19695217) is 1-[(E)-4-fluorobut-1-enyl]-4-(4-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[(E)-4-fluorobut-1-enyl]-4-(4-methylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[(E)-4-fluorobut-1-enyl]-4-(4-methylcyclohexyl)cyclohexane is CC1CCC(C2CCC(/C=C/CCF)CC2)CC1.
What is the InChIKey of 1-[(E)-4-fluorobut-1-enyl]-4-(4-methylcyclohexyl)cyclohexane?
The InChIKey is OJKFFDRSVZQJFB-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H29F/c1-14-5-9-16(10-6-14)17-11-7-15(8-12-17)4-2-3-13-18/h2,4,14-17H,3,5-13H2,1H3/b4-2+.
What are the key properties of 1-[(E)-4-fluorobut-1-enyl]-4-(4-methylcyclohexyl)cyclohexane?
1-[(E)-4-fluorobut-1-enyl]-4-(4-methylcyclohexyl)cyclohexane has a molecular weight of 252.42 g/mol, XLogP of 5.53, 4 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-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 19695217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).