1-but-3-enyl-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]-2,2,6,6-tetramethylpiperidine

C28H44FNO — CID 134486608

IUPAC1-but-3-enyl-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]-2,2,6,6-tetramethylpiperidine
SMILESC=CCCN1C(C)(C)CC(c2ccc(C3CCC(OCCC)CC3)cc2F)CC1(C)C
InChIInChI=1S/C28H44FNO/c1-7-9-16-30-27(3,4)19-23(20-28(30,5)6)25-15-12-22(18-26(25)29)21-10-13-24(14-11-21)31-17-8-2/h7,12,15,18,21,23-24H,1,8-11,13-14,16-17,19-20H2,2-6H3
InChIKeyXGDCQIZQGLEKTJ-UHFFFAOYSA-N
MW429.66 g/mol
LogP7.59
Rot. Bonds8

About 1-but-3-enyl-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]-2,2,6,6-tetramethylpiperidine

1-but-3-enyl-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]-2,2,6,6-tetramethylpiperidine (PubChem CID 134486608) has the molecular formula C28H44FNO and a molecular weight of 429.66 g/mol. Its IUPAC name is 1-but-3-enyl-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]-2,2,6,6-tetramethylpiperidine.

Molecular Properties

Compound Name1-but-3-enyl-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]-2,2,6,6-tetramethylpiperidine
PubChem CID134486608
Molecular FormulaC28H44FNO
Molecular Weight429.66 g/mol
Exact Mass429.34
IUPAC Name1-but-3-enyl-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]-2,2,6,6-tetramethylpiperidine
SMILESC=CCCN1C(C)(C)CC(c2ccc(C3CCC(OCCC)CC3)cc2F)CC1(C)C
InChIInChI=1S/C28H44FNO/c1-7-9-16-30-27(3,4)19-23(20-28(30,5)6)25-15-12-22(18-26(25)29)21-10-13-24(14-11-21)31-17-8-2/h7,12,15,18,21,23-24H,1,8-11,13-14,16-17,19-20H2,2-6H3
InChIKeyXGDCQIZQGLEKTJ-UHFFFAOYSA-N
XLogP7.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.66
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(4-ethoxycyclohexyl)phenyl]-2-fluorophenyl]-1,2,2,6,6-pentamethylpiperidine
CID 134486506
1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89429493
1-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene
CID 139749448
1-but-3-enyl-4-[2-fluoro-4-[5-[4-[(E)-prop-1-enyl]cyclohexyl]oxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine
CID 134486421
4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene
CID 139749386
4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]-1,2,2,6,6-pentamethylpiperidine
CID 134486646
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430111
4-(4-but-3-enylphenyl)-2-fluoro-1-(4-pentoxycyclohexyl)benzene
CID 139749280
4-[4-[4-(4-butoxycyclohexyl)phenyl]phenyl]-1,2,2,6,6-pentamethylpiperidine
CID 134486503
N-[2-[4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]oxyethyl]prop-2-enamide
CID 134244502
4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]-1-methoxy-2,2,6,6-tetramethylpiperidine
CID 134486645
2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene
CID 139749323

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]-2,2,6,6-tetramethylpiperidine?
The IUPAC name of 1-but-3-enyl-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]-2,2,6,6-tetramethylpiperidine (CID 134486608) is 1-but-3-enyl-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]-2,2,6,6-tetramethylpiperidine.
What is the SMILES notation for 1-but-3-enyl-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]-2,2,6,6-tetramethylpiperidine?
The canonical SMILES for 1-but-3-enyl-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]-2,2,6,6-tetramethylpiperidine is C=CCCN1C(C)(C)CC(c2ccc(C3CCC(OCCC)CC3)cc2F)CC1(C)C.
What is the InChIKey of 1-but-3-enyl-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]-2,2,6,6-tetramethylpiperidine?
The InChIKey is XGDCQIZQGLEKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44FNO/c1-7-9-16-30-27(3,4)19-23(20-28(30,5)6)25-15-12-22(18-26(25)29)21-10-13-24(14-11-21)31-17-8-2/h7,12,15,18,21,23-24H,1,8-11,13-14,16-17,19-20H2,2-6H3.
What are the key properties of 1-but-3-enyl-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]-2,2,6,6-tetramethylpiperidine?
1-but-3-enyl-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]-2,2,6,6-tetramethylpiperidine has a molecular weight of 429.66 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]-2,2,6,6-tetramethylpiperidine is sourced from PubChem (CID 134486608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).