(3Z)-1-(3,3-difluoropropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]pyrrolidine

C20H28BF2NO2 — CID 169239651

IUPAC(3Z)-1-(3,3-difluoropropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]pyrrolidine
SMILESCC1(C)OB(c2ccc(/C=C3/CCN(CCC(F)F)C3)cc2)OC1(C)C
InChIInChI=1S/C20H28BF2NO2/c1-19(2)20(3,4)26-21(25-19)17-7-5-15(6-8-17)13-16-9-11-24(14-16)12-10-18(22)23/h5-8,13,18H,9-12,14H2,1-4H3/b16-13-
InChIKeyZTFPSSXYSRYSLB-SSZFMOIBSA-N
MW363.26 g/mol
LogP3.73
Rot. Bonds5

About (3Z)-1-(3,3-difluoropropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]pyrrolidine

(3Z)-1-(3,3-difluoropropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]pyrrolidine (PubChem CID 169239651) has the molecular formula C20H28BF2NO2 and a molecular weight of 363.26 g/mol. Its IUPAC name is (3Z)-1-(3,3-difluoropropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]pyrrolidine.

Molecular Properties

Compound Name(3Z)-1-(3,3-difluoropropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]pyrrolidine
PubChem CID169239651
Molecular FormulaC20H28BF2NO2
Molecular Weight363.26 g/mol
Exact Mass363.22
IUPAC Name(3Z)-1-(3,3-difluoropropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]pyrrolidine
SMILESCC1(C)OB(c2ccc(/C=C3/CCN(CCC(F)F)C3)cc2)OC1(C)C
InChIInChI=1S/C20H28BF2NO2/c1-19(2)20(3,4)26-21(25-19)17-7-5-15(6-8-17)13-16-9-11-24(14-16)12-10-18(22)23/h5-8,13,18H,9-12,14H2,1-4H3/b16-13-
InChIKeyZTFPSSXYSRYSLB-SSZFMOIBSA-N
XLogP3.73
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)pyrrolidine
CID 18525872
3-(N,N-Diethylaminomethyl)phenylboronic acid, pinacol ester
CID 53216792
4-((Diethylamino)methyl)phenylboronic acid pinacol ester hydrochloride
CID 56737701
1-((4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl)pyrrolidine hydrochloride
CID 56737702
4-((Di-n-propylamino)methyl)phenyl boronic acid pinacol ester hydrochloride
CID 71306598
3-((Di-N-propylamino)methyl)phenylboronic acid pinacol ester
CID 91641357
((4-Fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl)dimethylamine hydrochloride
CID 119030942
1-((3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl)pyrrolidine hydrochloride
CID 137949421
1-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine
CID 102291288
(Z)-N,N-diethyl-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
CID 138976353
1-[[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 46739233
N,N-Diethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenemethanamine
CID 57559827

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(3,3-difluoropropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]pyrrolidine?
The IUPAC name of (3Z)-1-(3,3-difluoropropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]pyrrolidine (CID 169239651) is (3Z)-1-(3,3-difluoropropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]pyrrolidine.
What is the SMILES notation for (3Z)-1-(3,3-difluoropropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]pyrrolidine?
The canonical SMILES for (3Z)-1-(3,3-difluoropropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]pyrrolidine is CC1(C)OB(c2ccc(/C=C3/CCN(CCC(F)F)C3)cc2)OC1(C)C.
What is the InChIKey of (3Z)-1-(3,3-difluoropropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]pyrrolidine?
The InChIKey is ZTFPSSXYSRYSLB-SSZFMOIBSA-N. The full InChI is InChI=1S/C20H28BF2NO2/c1-19(2)20(3,4)26-21(25-19)17-7-5-15(6-8-17)13-16-9-11-24(14-16)12-10-18(22)23/h5-8,13,18H,9-12,14H2,1-4H3/b16-13-.
What are the key properties of (3Z)-1-(3,3-difluoropropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]pyrrolidine?
(3Z)-1-(3,3-difluoropropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]pyrrolidine has a molecular weight of 363.26 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(3,3-difluoropropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]pyrrolidine is sourced from PubChem (CID 169239651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).