1-bromo-3-cyclopropyloxybenzene;5-(3-cyclopropyloxyphenyl)-3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C34H38BBrF2N4O4 — CID 158571442

IUPAC1-bromo-3-cyclopropyloxybenzene;5-(3-cyclopropyloxyphenyl)-3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESBrc1cccc(OC2CC2)c1.CC1(C)OB(c2cnc(N)c(F)c2)OC1(C)C.Nc1ncc(-c2cccc(OC3CC3)c2)cc1F
InChIInChI=1S/C14H13FN2O.C11H16BFN2O2.C9H9BrO/c15-13-7-10(8-17-14(13)16)9-2-1-3-12(6-9)18-11-4-5-11;1-10(2)11(3,4)17-12(16-10)7-5-8(13)9(14)15-6-7;10-7-2-1-3-9(6-7)11-8-4-5-8/h1-3,6-8,11H,4-5H2,(H2,16,17);5-6H,1-4H3,(H2,14,15);1-3,6,8H,4-5H2
InChIKeyHSDANCGJJGLBRG-UHFFFAOYSA-N
MW695.41 g/mol
LogP7.10
Rot. Bonds6

About 1-bromo-3-cyclopropyloxybenzene;5-(3-cyclopropyloxyphenyl)-3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

1-bromo-3-cyclopropyloxybenzene;5-(3-cyclopropyloxyphenyl)-3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 158571442) has the molecular formula C34H38BBrF2N4O4 and a molecular weight of 695.41 g/mol. Its IUPAC name is 1-bromo-3-cyclopropyloxybenzene;5-(3-cyclopropyloxyphenyl)-3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name1-bromo-3-cyclopropyloxybenzene;5-(3-cyclopropyloxyphenyl)-3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID158571442
Molecular FormulaC34H38BBrF2N4O4
Molecular Weight695.41 g/mol
Exact Mass694.21
IUPAC Name1-bromo-3-cyclopropyloxybenzene;5-(3-cyclopropyloxyphenyl)-3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESBrc1cccc(OC2CC2)c1.CC1(C)OB(c2cnc(N)c(F)c2)OC1(C)C.Nc1ncc(-c2cccc(OC3CC3)c2)cc1F
InChIInChI=1S/C14H13FN2O.C11H16BFN2O2.C9H9BrO/c15-13-7-10(8-17-14(13)16)9-2-1-3-12(6-9)18-11-4-5-11;1-10(2)11(3,4)17-12(16-10)7-5-8(13)9(14)15-6-7;10-7-2-1-3-9(6-7)11-8-4-5-8/h1-3,6-8,11H,4-5H2,(H2,16,17);5-6H,1-4H3,(H2,14,15);1-3,6,8H,4-5H2
InChIKeyHSDANCGJJGLBRG-UHFFFAOYSA-N
XLogP7.10
TPSA114.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.41
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-bromo-3-cyclopropyloxybenzene;5-(3-cyclopropyloxyphenyl)-3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 1-bromo-3-cyclopropyloxybenzene;5-(3-cyclopropyloxyphenyl)-3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 158571442) is 1-bromo-3-cyclopropyloxybenzene;5-(3-cyclopropyloxyphenyl)-3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for 1-bromo-3-cyclopropyloxybenzene;5-(3-cyclopropyloxyphenyl)-3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 1-bromo-3-cyclopropyloxybenzene;5-(3-cyclopropyloxyphenyl)-3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is Brc1cccc(OC2CC2)c1.CC1(C)OB(c2cnc(N)c(F)c2)OC1(C)C.Nc1ncc(-c2cccc(OC3CC3)c2)cc1F.
What is the InChIKey of 1-bromo-3-cyclopropyloxybenzene;5-(3-cyclopropyloxyphenyl)-3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is HSDANCGJJGLBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O.C11H16BFN2O2.C9H9BrO/c15-13-7-10(8-17-14(13)16)9-2-1-3-12(6-9)18-11-4-5-11;1-10(2)11(3,4)17-12(16-10)7-5-8(13)9(14)15-6-7;10-7-2-1-3-9(6-7)11-8-4-5-8/h1-3,6-8,11H,4-5H2,(H2,16,17);5-6H,1-4H3,(H2,14,15);1-3,6,8H,4-5H2.
What are the key properties of 1-bromo-3-cyclopropyloxybenzene;5-(3-cyclopropyloxyphenyl)-3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
1-bromo-3-cyclopropyloxybenzene;5-(3-cyclopropyloxyphenyl)-3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 695.41 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-cyclopropyloxybenzene;5-(3-cyclopropyloxyphenyl)-3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 158571442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).