1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine

C19H29BFNO3 — CID 174110254

IUPAC1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine
SMILESCC1(C)OB(c2cccc(OC3CCN(CCCF)C3)c2)OC1(C)C
InChIInChI=1S/C19H29BFNO3/c1-18(2)19(3,4)25-20(24-18)15-7-5-8-16(13-15)23-17-9-12-22(14-17)11-6-10-21/h5,7-8,13,17H,6,9-12,14H2,1-4H3
InChIKeyFBXNWFHPAMLIAY-UHFFFAOYSA-N
MW349.26 g/mol
LogP2.80
Rot. Bonds6

About 1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine

1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine (PubChem CID 174110254) has the molecular formula C19H29BFNO3 and a molecular weight of 349.26 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine.

Molecular Properties

Compound Name1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine
PubChem CID174110254
Molecular FormulaC19H29BFNO3
Molecular Weight349.26 g/mol
Exact Mass349.22
IUPAC Name1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine
SMILESCC1(C)OB(c2cccc(OC3CCN(CCCF)C3)c2)OC1(C)C
InChIInChI=1S/C19H29BFNO3/c1-18(2)19(3,4)25-20(24-18)15-7-5-8-16(13-15)23-17-9-12-22(14-17)11-6-10-21/h5,7-8,13,17H,6,9-12,14H2,1-4H3
InChIKeyFBXNWFHPAMLIAY-UHFFFAOYSA-N
XLogP2.80
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine
CID 174055193
4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane
CID 130161711
1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]piperidine
CID 154669374
(3S)-3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine
CID 154703687
3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine;hydrochloride
CID 154791786
3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine
CID 134521046
4,4,5,5-tetramethyl-2-[3-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]-1,3,2-dioxaborolane
CID 113252337
1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 172643945
2-(6-cyclopropyloxynaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131440071
4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 2760602
5-bromo-2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidine
CID 134521035
5-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyridine-2-carbaldehyde
CID 174210863

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine?
The IUPAC name of 1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine (CID 174110254) is 1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine.
What is the SMILES notation for 1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine?
The canonical SMILES for 1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine is CC1(C)OB(c2cccc(OC3CCN(CCCF)C3)c2)OC1(C)C.
What is the InChIKey of 1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine?
The InChIKey is FBXNWFHPAMLIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BFNO3/c1-18(2)19(3,4)25-20(24-18)15-7-5-8-16(13-15)23-17-9-12-22(14-17)11-6-10-21/h5,7-8,13,17H,6,9-12,14H2,1-4H3.
What are the key properties of 1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine?
1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine has a molecular weight of 349.26 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine is sourced from PubChem (CID 174110254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).