4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine

C18H25F2NO2 — CID 77098042

IUPAC4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine
SMILESCOc1cc(CN2CCC(F)(F)CC2)ccc1OCC=C(C)C
InChIInChI=1S/C18H25F2NO2/c1-14(2)6-11-23-16-5-4-15(12-17(16)22-3)13-21-9-7-18(19,20)8-10-21/h4-6,12H,7-11,13H2,1-3H3
InChIKeyIBOYXOWYCMGFNL-UHFFFAOYSA-N
MW325.40 g/mol
LogP4.27
Rot. Bonds6

About 4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine

4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine (PubChem CID 77098042) has the molecular formula C18H25F2NO2 and a molecular weight of 325.40 g/mol. Its IUPAC name is 4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine.

Molecular Properties

Compound Name4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine
PubChem CID77098042
Molecular FormulaC18H25F2NO2
Molecular Weight325.40 g/mol
Exact Mass325.19
IUPAC Name4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine
SMILESCOc1cc(CN2CCC(F)(F)CC2)ccc1OCC=C(C)C
InChIInChI=1S/C18H25F2NO2/c1-14(2)6-11-23-16-5-4-15(12-17(16)22-3)13-21-9-7-18(19,20)8-10-21/h4-6,12H,7-11,13H2,1-3H3
InChIKeyIBOYXOWYCMGFNL-UHFFFAOYSA-N
XLogP4.27
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4,4-difluoropiperidin-1-yl)-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175641337
[4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 46986196
3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 156607483
(2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 97272583
1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol
CID 172663378
4-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-1-carboxamide
CID 77094156
[(3S)-4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]morpholin-3-yl]methanol
CID 99936916
1-[(3,4-dimethoxyphenyl)methyl]-4-methylpiperidin-4-amine
CID 82122424
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4-methylpiperidin-4-ol
CID 106785659
1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol
CID 175646314
(3S,4S)-9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164694106
1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol
CID 107403894

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine?
The IUPAC name of 4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine (CID 77098042) is 4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine.
What is the SMILES notation for 4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine?
The canonical SMILES for 4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine is COc1cc(CN2CCC(F)(F)CC2)ccc1OCC=C(C)C.
What is the InChIKey of 4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine?
The InChIKey is IBOYXOWYCMGFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO2/c1-14(2)6-11-23-16-5-4-15(12-17(16)22-3)13-21-9-7-18(19,20)8-10-21/h4-6,12H,7-11,13H2,1-3H3.
What are the key properties of 4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine?
4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine has a molecular weight of 325.40 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine is sourced from PubChem (CID 77098042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).