3,3-dimethyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]butan-1-one

C19H26F3NO2 — CID 42844101

IUPAC3,3-dimethyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCCC(OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H26F3NO2/c1-18(2,3)11-17(24)23-10-4-5-16(12-23)25-13-14-6-8-15(9-7-14)19(20,21)22/h6-9,16H,4-5,10-13H2,1-3H3
InChIKeyQJYJMCPSUMSHQR-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.65
Rot. Bonds4

About 3,3-dimethyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]butan-1-one

3,3-dimethyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]butan-1-one (PubChem CID 42844101) has the molecular formula C19H26F3NO2 and a molecular weight of 357.42 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]butan-1-one
PubChem CID42844101
Molecular FormulaC19H26F3NO2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Name3,3-dimethyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCCC(OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H26F3NO2/c1-18(2,3)11-17(24)23-10-4-5-16(12-23)25-13-14-6-8-15(9-7-14)19(20,21)22/h6-9,16H,4-5,10-13H2,1-3H3
InChIKeyQJYJMCPSUMSHQR-UHFFFAOYSA-N
XLogP4.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one
CID 166100781
2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 93223135
(4-chlorophenyl)-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone
CID 46028668
1-[(3S)-3-[(2-fluorophenyl)methoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 93223160
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670
2-methoxy-1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 93223657
2-methoxy-1-[(3S)-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 93223656
[3-[(3,5-difluorophenyl)methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46028989
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100610
3-methyl-1-[3-[(4-methylphenyl)methoxy]piperidin-1-yl]butan-1-one
CID 46028750
3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110798978

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]butan-1-one (CID 42844101) is 3,3-dimethyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCCC(OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3,3-dimethyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]butan-1-one?
The InChIKey is QJYJMCPSUMSHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO2/c1-18(2,3)11-17(24)23-10-4-5-16(12-23)25-13-14-6-8-15(9-7-14)19(20,21)22/h6-9,16H,4-5,10-13H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]butan-1-one?
3,3-dimethyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]butan-1-one has a molecular weight of 357.42 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 42844101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).