2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(sulfinatoamino)methyl]piperidine

C19H20F3N2O2S- — CID 175949329

IUPAC2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(sulfinatoamino)methyl]piperidine
SMILESO=S([O-])NCC1CCCNC1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C19H21F3N2O2S/c20-15-7-14(8-16(21)10-15)17-5-1-3-12(19(17)22)9-18-13(4-2-6-23-18)11-24-27(25)26/h1,3,5,7-8,10,13,18,23-24H,2,4,6,9,11H2,(H,25,26)/p-1
InChIKeyFDOKWHPYCHLJDV-UHFFFAOYSA-M
MW397.44 g/mol
LogP3.07
Rot. Bonds6

About 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(sulfinatoamino)methyl]piperidine

2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(sulfinatoamino)methyl]piperidine (PubChem CID 175949329) has the molecular formula C19H20F3N2O2S- and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(sulfinatoamino)methyl]piperidine.

Molecular Properties

Compound Name2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(sulfinatoamino)methyl]piperidine
PubChem CID175949329
Molecular FormulaC19H20F3N2O2S-
Molecular Weight397.44 g/mol
Exact Mass397.12
IUPAC Name2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(sulfinatoamino)methyl]piperidine
SMILESO=S([O-])NCC1CCCNC1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C19H21F3N2O2S/c20-15-7-14(8-16(21)10-15)17-5-1-3-12(19(17)22)9-18-13(4-2-6-23-18)11-24-27(25)26/h1,3,5,7-8,10,13,18,23-24H,2,4,6,9,11H2,(H,25,26)/p-1
InChIKeyFDOKWHPYCHLJDV-UHFFFAOYSA-M
XLogP3.07
TPSA64.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine
CID 177365845
[3-fluoro-5-[2-fluoro-3-[[3-[(trifluoromethylsulfinimidoyl)amino]pyrrolidin-2-yl]methyl]phenyl]phenyl]methanetriol
CID 177365967
2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-N-methylpyrrolidin-3-amine
CID 137471144
N-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfinamide
CID 177365719
curium;1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-8-fluoro-9-oxa-6-aza-2-azanidaspiro[4.5]decan-7-one
CID 166107787
2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethylsulfanyl-4-fluoro-1,4-dimethylpyrrolidin-3-amine
CID 154665351
(2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine
CID 177365740
7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde
CID 169173463
(1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide
CID 178179939
(Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine
CID 137471161
(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107705
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036771

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(sulfinatoamino)methyl]piperidine?
The IUPAC name of 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(sulfinatoamino)methyl]piperidine (CID 175949329) is 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(sulfinatoamino)methyl]piperidine.
What is the SMILES notation for 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(sulfinatoamino)methyl]piperidine?
The canonical SMILES for 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(sulfinatoamino)methyl]piperidine is O=S([O-])NCC1CCCNC1Cc1cccc(-c2cc(F)cc(F)c2)c1F.
What is the InChIKey of 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(sulfinatoamino)methyl]piperidine?
The InChIKey is FDOKWHPYCHLJDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21F3N2O2S/c20-15-7-14(8-16(21)10-15)17-5-1-3-12(19(17)22)9-18-13(4-2-6-23-18)11-24-27(25)26/h1,3,5,7-8,10,13,18,23-24H,2,4,6,9,11H2,(H,25,26)/p-1.
What are the key properties of 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(sulfinatoamino)methyl]piperidine?
2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(sulfinatoamino)methyl]piperidine has a molecular weight of 397.44 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(sulfinatoamino)methyl]piperidine is sourced from PubChem (CID 175949329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).