4-butyl-1-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperidine;ethane

C21H34F3NO — CID 176935007

IUPAC4-butyl-1-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperidine;ethane
SMILESCC.CCCCC1CCN(c2ccc(C(C)C)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C19H28F3NO.C2H6/c1-4-5-6-15-9-11-23(12-10-15)16-7-8-17(14(2)3)18(13-16)24-19(20,21)22;1-2/h7-8,13-15H,4-6,9-12H2,1-3H3;1-2H3
InChIKeyFCMWMKLBKNMSJE-UHFFFAOYSA-N
MW373.50 g/mol
LogP7.14
Rot. Bonds6

About 4-butyl-1-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperidine;ethane

4-butyl-1-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperidine;ethane (PubChem CID 176935007) has the molecular formula C21H34F3NO and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-butyl-1-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperidine;ethane.

Molecular Properties

Compound Name4-butyl-1-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperidine;ethane
PubChem CID176935007
Molecular FormulaC21H34F3NO
Molecular Weight373.50 g/mol
Exact Mass373.26
IUPAC Name4-butyl-1-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperidine;ethane
SMILESCC.CCCCC1CCN(c2ccc(C(C)C)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C19H28F3NO.C2H6/c1-4-5-6-15-9-11-23(12-10-15)16-7-8-17(14(2)3)18(13-16)24-19(20,21)22;1-2/h7-8,13-15H,4-6,9-12H2,1-3H3;1-2H3
InChIKeyFCMWMKLBKNMSJE-UHFFFAOYSA-N
XLogP7.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane
CID 176934535
4-butyl-1-(4-methylphenyl)piperidine
CID 54491585
2-(1-hydroxyethyl)-5-(4-propylpiperidin-1-yl)phenol
CID 79603248
1-(3-methoxy-4-propan-2-ylphenyl)-4-propylpiperazine
CID 176934846
1-[3-ethyl-4-(trifluoromethoxy)phenyl]-4-methylpiperazine
CID 143781456
4-(4-methylpentyl)-1-(4-propan-2-ylphenyl)piperidine
CID 176934369
ethane;4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]piperidine
CID 176552586
4-(4-decylpiperidin-1-yl)benzoic acid
CID 86127158
[3-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]phenyl] 4-(4-decylpiperidin-1-yl)benzoate
CID 139911823
2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol
CID 79591465
4-octyl-1-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]piperidine
CID 70190504
1-(3-cyclopropyl-4-propan-2-ylphenyl)-4-propan-2-ylpiperidine
CID 176934197

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperidine;ethane?
The IUPAC name of 4-butyl-1-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperidine;ethane (CID 176935007) is 4-butyl-1-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperidine;ethane.
What is the SMILES notation for 4-butyl-1-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperidine;ethane?
The canonical SMILES for 4-butyl-1-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperidine;ethane is CC.CCCCC1CCN(c2ccc(C(C)C)c(OC(F)(F)F)c2)CC1.
What is the InChIKey of 4-butyl-1-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperidine;ethane?
The InChIKey is FCMWMKLBKNMSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3NO.C2H6/c1-4-5-6-15-9-11-23(12-10-15)16-7-8-17(14(2)3)18(13-16)24-19(20,21)22;1-2/h7-8,13-15H,4-6,9-12H2,1-3H3;1-2H3.
What are the key properties of 4-butyl-1-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperidine;ethane?
4-butyl-1-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperidine;ethane has a molecular weight of 373.50 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperidine;ethane is sourced from PubChem (CID 176935007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).