fluoro 2-(4-benzhydrylpiperidin-1-yl)-2,2-difluoroacetate

C20H20F3NO2 — CID 118679449

IUPACfluoro 2-(4-benzhydrylpiperidin-1-yl)-2,2-difluoroacetate
SMILESO=C(OF)C(F)(F)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C20H20F3NO2/c21-20(22,19(25)26-23)24-13-11-17(12-14-24)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
InChIKeyWABNGDFLWCOJHJ-UHFFFAOYSA-N
MW363.38 g/mol
LogP4.55
Rot. Bonds5

About fluoro 2-(4-benzhydrylpiperidin-1-yl)-2,2-difluoroacetate

fluoro 2-(4-benzhydrylpiperidin-1-yl)-2,2-difluoroacetate (PubChem CID 118679449) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is fluoro 2-(4-benzhydrylpiperidin-1-yl)-2,2-difluoroacetate.

Molecular Properties

Compound Namefluoro 2-(4-benzhydrylpiperidin-1-yl)-2,2-difluoroacetate
PubChem CID118679449
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Namefluoro 2-(4-benzhydrylpiperidin-1-yl)-2,2-difluoroacetate
SMILESO=C(OF)C(F)(F)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C20H20F3NO2/c21-20(22,19(25)26-23)24-13-11-17(12-14-24)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
InChIKeyWABNGDFLWCOJHJ-UHFFFAOYSA-N
XLogP4.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-Oxo-2-(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)acetic acid
CID 117607537
2-(4-Phenylpiperidin-1-yl)acetic acid
CID 1089052
Lithium 2-[methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]amino]acetate
CID 44303910
methyl 2-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]acetate
CID 76314848
1-(4,4-Bis(4-fluorophenyl)butyl)piperidin-4-one
CID 19895458
[Bis(4-fluorophenyl)methylideneamino] 2-(4-methylpiperidin-1-yl)acetate
CID 2800153
Ethyl 2-(4-phenylpiperidino)acetate
CID 3829780
2-[4-[2-[2-(Trifluoromethyl)phenyl]ethyl]piperidin-1-yl]acetic acid
CID 75371976
1-(4-Benzhydrylidenepiperidin-1-yl)-2,2,2-trifluoroethanone
CID 88025594
2-(4-Phenylpiperidin-1-ium-1-yl)acetate
CID 6965287
1-[2-(Acetyloxy)ethyl]-4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazinediium
CID 1032684
2-[(6-Fluoro-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)methyl-methylamino]acetic acid
CID 9797701

Frequently Asked Questions

What is the IUPAC name of fluoro 2-(4-benzhydrylpiperidin-1-yl)-2,2-difluoroacetate?
The IUPAC name of fluoro 2-(4-benzhydrylpiperidin-1-yl)-2,2-difluoroacetate (CID 118679449) is fluoro 2-(4-benzhydrylpiperidin-1-yl)-2,2-difluoroacetate.
What is the SMILES notation for fluoro 2-(4-benzhydrylpiperidin-1-yl)-2,2-difluoroacetate?
The canonical SMILES for fluoro 2-(4-benzhydrylpiperidin-1-yl)-2,2-difluoroacetate is O=C(OF)C(F)(F)N1CCC(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of fluoro 2-(4-benzhydrylpiperidin-1-yl)-2,2-difluoroacetate?
The InChIKey is WABNGDFLWCOJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO2/c21-20(22,19(25)26-23)24-13-11-17(12-14-24)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2.
What are the key properties of fluoro 2-(4-benzhydrylpiperidin-1-yl)-2,2-difluoroacetate?
fluoro 2-(4-benzhydrylpiperidin-1-yl)-2,2-difluoroacetate has a molecular weight of 363.38 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-(4-benzhydrylpiperidin-1-yl)-2,2-difluoroacetate is sourced from PubChem (CID 118679449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).