4-octyl-1-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]piperidine

C29H40F3NO — CID 70190504

IUPAC4-octyl-1-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]piperidine
SMILESCCCCCCCCC1CCN(c2ccc(-c3ccc(OCCCC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H40F3NO/c1-2-3-4-5-6-7-9-24-18-21-33(22-19-24)27-14-10-25(11-15-27)26-12-16-28(17-13-26)34-23-8-20-29(30,31)32/h10-17,24H,2-9,18-23H2,1H3
InChIKeyBHWYRDSVAAIKOX-UHFFFAOYSA-N
MW475.64 g/mol
LogP9.04
Rot. Bonds13

About 4-octyl-1-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]piperidine

4-octyl-1-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]piperidine (PubChem CID 70190504) has the molecular formula C29H40F3NO and a molecular weight of 475.64 g/mol. Its IUPAC name is 4-octyl-1-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]piperidine.

Molecular Properties

Compound Name4-octyl-1-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]piperidine
PubChem CID70190504
Molecular FormulaC29H40F3NO
Molecular Weight475.64 g/mol
Exact Mass475.31
IUPAC Name4-octyl-1-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]piperidine
SMILESCCCCCCCCC1CCN(c2ccc(-c3ccc(OCCCC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H40F3NO/c1-2-3-4-5-6-7-9-24-18-21-33(22-19-24)27-14-10-25(11-15-27)26-12-16-28(17-13-26)34-23-8-20-29(30,31)32/h10-17,24H,2-9,18-23H2,1H3
InChIKeyBHWYRDSVAAIKOX-UHFFFAOYSA-N
XLogP9.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane
CID 57261176
4-butyl-1-(4-methylphenyl)piperidine
CID 54491585
4-(4-decylpiperidin-1-yl)benzoic acid
CID 86127158
1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene
CID 18335308
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617

Frequently Asked Questions

What is the IUPAC name of 4-octyl-1-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]piperidine?
The IUPAC name of 4-octyl-1-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]piperidine (CID 70190504) is 4-octyl-1-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]piperidine.
What is the SMILES notation for 4-octyl-1-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]piperidine?
The canonical SMILES for 4-octyl-1-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]piperidine is CCCCCCCCC1CCN(c2ccc(-c3ccc(OCCCC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 4-octyl-1-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]piperidine?
The InChIKey is BHWYRDSVAAIKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3NO/c1-2-3-4-5-6-7-9-24-18-21-33(22-19-24)27-14-10-25(11-15-27)26-12-16-28(17-13-26)34-23-8-20-29(30,31)32/h10-17,24H,2-9,18-23H2,1H3.
What are the key properties of 4-octyl-1-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]piperidine?
4-octyl-1-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]piperidine has a molecular weight of 475.64 g/mol, XLogP of 9.04, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-1-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]piperidine is sourced from PubChem (CID 70190504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).