6-bromo-2-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,8-naphthyridine

C17H16BBrF4N2O2 — CID 171112767

IUPAC6-bromo-2-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,8-naphthyridine
SMILESCC1(C)OB(C(F)=C(c2ccc3cc(Br)cnc3n2)C(F)(F)F)OC1(C)C
InChIInChI=1S/C17H16BBrF4N2O2/c1-15(2)16(3,4)27-18(26-15)13(20)12(17(21,22)23)11-6-5-9-7-10(19)8-24-14(9)25-11/h5-8H,1-4H3
InChIKeyDDGBTIBMWOLILC-UHFFFAOYSA-N
MW447.04 g/mol
LogP5.27
Rot. Bonds2

About 6-bromo-2-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,8-naphthyridine

6-bromo-2-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,8-naphthyridine (PubChem CID 171112767) has the molecular formula C17H16BBrF4N2O2 and a molecular weight of 447.04 g/mol. Its IUPAC name is 6-bromo-2-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,8-naphthyridine.

Molecular Properties

Compound Name6-bromo-2-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,8-naphthyridine
PubChem CID171112767
Molecular FormulaC17H16BBrF4N2O2
Molecular Weight447.04 g/mol
Exact Mass446.04
IUPAC Name6-bromo-2-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,8-naphthyridine
SMILESCC1(C)OB(C(F)=C(c2ccc3cc(Br)cnc3n2)C(F)(F)F)OC1(C)C
InChIInChI=1S/C17H16BBrF4N2O2/c1-15(2)16(3,4)27-18(26-15)13(20)12(17(21,22)23)11-6-5-9-7-10(19)8-24-14(9)25-11/h5-8H,1-4H3
InChIKeyDDGBTIBMWOLILC-UHFFFAOYSA-N
XLogP5.27
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.04
LogP ≤ 55.27
H-Bond Donors ≤ 50
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 6-bromo-2-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,8-naphthyridine?
The IUPAC name of 6-bromo-2-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,8-naphthyridine (CID 171112767) is 6-bromo-2-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,8-naphthyridine.
What is the SMILES notation for 6-bromo-2-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,8-naphthyridine?
The canonical SMILES for 6-bromo-2-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,8-naphthyridine is CC1(C)OB(C(F)=C(c2ccc3cc(Br)cnc3n2)C(F)(F)F)OC1(C)C.
What is the InChIKey of 6-bromo-2-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,8-naphthyridine?
The InChIKey is DDGBTIBMWOLILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BBrF4N2O2/c1-15(2)16(3,4)27-18(26-15)13(20)12(17(21,22)23)11-6-5-9-7-10(19)8-24-14(9)25-11/h5-8H,1-4H3.
What are the key properties of 6-bromo-2-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,8-naphthyridine?
6-bromo-2-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,8-naphthyridine has a molecular weight of 447.04 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,8-naphthyridine is sourced from PubChem (CID 171112767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).