2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C36H40BBrF2N6O2 — CID 161000146

IUPAC2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)c1cc(F)cc(Br)c1N.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2N)ccn1.[C-]#[N+]c1cc(B2OC(C)(C)C(C)(C)O2)ccn1
InChIInChI=1S/C15H14FN3.C12H15BN2O2.C9H11BrFN/c1-9(2)12-7-11(16)8-13(15(12)17)10-4-5-19-14(6-10)18-3;1-11(2)12(3,4)17-13(16-11)9-6-7-15-10(8-9)14-5;1-5(2)7-3-6(11)4-8(10)9(7)12/h4-9H,17H2,1-2H3;6-8H,1-4H3;3-5H,12H2,1-2H3
InChIKeyTVTNLEJQBVUAKH-UHFFFAOYSA-N
MW717.47 g/mol
LogP9.37
Rot. Bonds4

About 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 161000146) has the molecular formula C36H40BBrF2N6O2 and a molecular weight of 717.47 g/mol. Its IUPAC name is 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID161000146
Molecular FormulaC36H40BBrF2N6O2
Molecular Weight717.47 g/mol
Exact Mass716.25
IUPAC Name2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)c1cc(F)cc(Br)c1N.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2N)ccn1.[C-]#[N+]c1cc(B2OC(C)(C)C(C)(C)O2)ccn1
InChIInChI=1S/C15H14FN3.C12H15BN2O2.C9H11BrFN/c1-9(2)12-7-11(16)8-13(15(12)17)10-4-5-19-14(6-10)18-3;1-11(2)12(3,4)17-13(16-11)9-6-7-15-10(8-9)14-5;1-5(2)7-3-6(11)4-8(10)9(7)12/h4-9H,17H2,1-2H3;6-8H,1-4H3;3-5H,12H2,1-2H3
InChIKeyTVTNLEJQBVUAKH-UHFFFAOYSA-N
XLogP9.37
TPSA105.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.47
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine
CID 157079403
6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 159194183
1-(5-Bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine
CID 159251434
(6-Amino-3-pyridinyl)boronic acid;1-bromo-3-tert-butylbenzene;5-(3-tert-butylphenyl)pyridin-2-amine
CID 157322591
1-Bromo-3-cyclopropylbenzene;5-(3-cyclopropylphenyl)-3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 157800296
2-Bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline;pyridin-4-ylboronic acid
CID 158186199
2-Bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;pyridin-3-ylboronic acid
CID 158462955
4-(2-Bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
CID 158631552
4-bromo-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine
CID 159333546
5-bromo-3-(4-fluoro-1H-inden-2-yl)pyridin-2-amine;5-bromo-3-iodopyridin-2-amine;2-(4-fluoro-1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159510161
3-Bromo-4-fluoropyridine;4-fluoro-3-(2-fluoro-5-isocyanophenyl)pyridine;2-(2-fluoro-5-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159825503
2-Bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 160336354

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 161000146) is 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(C)c1cc(F)cc(Br)c1N.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2N)ccn1.[C-]#[N+]c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.
What is the InChIKey of 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is TVTNLEJQBVUAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3.C12H15BN2O2.C9H11BrFN/c1-9(2)12-7-11(16)8-13(15(12)17)10-4-5-19-14(6-10)18-3;1-11(2)12(3,4)17-13(16-11)9-6-7-15-10(8-9)14-5;1-5(2)7-3-6(11)4-8(10)9(7)12/h4-9H,17H2,1-2H3;6-8H,1-4H3;3-5H,12H2,1-2H3.
What are the key properties of 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 717.47 g/mol, XLogP of 9.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 161000146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).