1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]azetidin-3-amine

C18H25BClFN2O2 — CID 171112430

IUPAC1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]azetidin-3-amine
SMILESCC1(C)OB(C(F)=C(CN2CC(N)C2)c2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C18H25BClFN2O2/c1-17(2)18(3,4)25-19(24-17)16(21)15(11-23-9-14(22)10-23)12-5-7-13(20)8-6-12/h5-8,14H,9-11,22H2,1-4H3
InChIKeyKSXLYHJWYIWYPI-UHFFFAOYSA-N
MW366.67 g/mol
LogP3.29
Rot. Bonds4

About 1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]azetidin-3-amine

1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]azetidin-3-amine (PubChem CID 171112430) has the molecular formula C18H25BClFN2O2 and a molecular weight of 366.67 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]azetidin-3-amine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]azetidin-3-amine
PubChem CID171112430
Molecular FormulaC18H25BClFN2O2
Molecular Weight366.67 g/mol
Exact Mass366.17
IUPAC Name1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]azetidin-3-amine
SMILESCC1(C)OB(C(F)=C(CN2CC(N)C2)c2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C18H25BClFN2O2/c1-17(2)18(3,4)25-19(24-17)16(21)15(11-23-9-14(22)10-23)12-5-7-13(20)8-6-12/h5-8,14H,9-11,22H2,1-4H3
InChIKeyKSXLYHJWYIWYPI-UHFFFAOYSA-N
XLogP3.29
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.67
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]azetidin-3-amine?
The IUPAC name of 1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]azetidin-3-amine (CID 171112430) is 1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]azetidin-3-amine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]azetidin-3-amine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]azetidin-3-amine is CC1(C)OB(C(F)=C(CN2CC(N)C2)c2ccc(Cl)cc2)OC1(C)C.
What is the InChIKey of 1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]azetidin-3-amine?
The InChIKey is KSXLYHJWYIWYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BClFN2O2/c1-17(2)18(3,4)25-19(24-17)16(21)15(11-23-9-14(22)10-23)12-5-7-13(20)8-6-12/h5-8,14H,9-11,22H2,1-4H3.
What are the key properties of 1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]azetidin-3-amine?
1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]azetidin-3-amine has a molecular weight of 366.67 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]azetidin-3-amine is sourced from PubChem (CID 171112430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).