1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-4-propan-2-ylpiperidine

C17H22F5NO — CID 89411330

IUPAC1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-4-propan-2-ylpiperidine
SMILESCC(C)C1CCN(Cc2ccc(OC(F)(F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H22F5NO/c1-12(2)14-7-9-23(10-8-14)11-13-3-5-15(6-4-13)24-17(21,22)16(18,19)20/h3-6,12,14H,7-11H2,1-2H3
InChIKeyGVLALEZUPPGKES-UHFFFAOYSA-N
MW351.36 g/mol
LogP5.09
Rot. Bonds5

About 1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-4-propan-2-ylpiperidine

1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-4-propan-2-ylpiperidine (PubChem CID 89411330) has the molecular formula C17H22F5NO and a molecular weight of 351.36 g/mol. Its IUPAC name is 1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-4-propan-2-ylpiperidine
PubChem CID89411330
Molecular FormulaC17H22F5NO
Molecular Weight351.36 g/mol
Exact Mass351.16
IUPAC Name1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-4-propan-2-ylpiperidine
SMILESCC(C)C1CCN(Cc2ccc(OC(F)(F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H22F5NO/c1-12(2)14-7-9-23(10-8-14)11-13-3-5-15(6-4-13)24-17(21,22)16(18,19)20/h3-6,12,14H,7-11H2,1-2H3
InChIKeyGVLALEZUPPGKES-UHFFFAOYSA-N
XLogP5.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.36
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-yl-1-[[4-(propan-2-yloxymethoxy)phenyl]methyl]piperidine
CID 171431363
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-1,4-diazepane
CID 90744038
2-methoxy-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid
CID 177337432
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140
phenyl-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methanol
CID 55625829
(R)-(1-methylimidazol-2-yl)-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methanol
CID 99639116
1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 63854479
1-[(3,5-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 162490790
[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
CID 23373749
4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 114682246
2-chloro-1-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-pyridine
CID 175576430

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-4-propan-2-ylpiperidine?
The IUPAC name of 1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-4-propan-2-ylpiperidine (CID 89411330) is 1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-4-propan-2-ylpiperidine.
What is the SMILES notation for 1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-4-propan-2-ylpiperidine?
The canonical SMILES for 1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-4-propan-2-ylpiperidine is CC(C)C1CCN(Cc2ccc(OC(F)(F)C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-4-propan-2-ylpiperidine?
The InChIKey is GVLALEZUPPGKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F5NO/c1-12(2)14-7-9-23(10-8-14)11-13-3-5-15(6-4-13)24-17(21,22)16(18,19)20/h3-6,12,14H,7-11H2,1-2H3.
What are the key properties of 1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-4-propan-2-ylpiperidine?
1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-4-propan-2-ylpiperidine has a molecular weight of 351.36 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-4-propan-2-ylpiperidine is sourced from PubChem (CID 89411330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).