2-bromo-4-methylpyridine;2-(2-fluoropropan-2-yl)-4-methylpyridine;2-(2-fluoropropan-2-yl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)propan-2-ol

C33H41BrF2N4O3 — CID 158479445

IUPAC2-bromo-4-methylpyridine;2-(2-fluoropropan-2-yl)-4-methylpyridine;2-(2-fluoropropan-2-yl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)propan-2-ol
SMILESCC(C)(F)c1cc(C(=O)O)ccn1.Cc1ccnc(Br)c1.Cc1ccnc(C(C)(C)F)c1.Cc1ccnc(C(C)(C)O)c1
InChIInChI=1S/C9H10FNO2.C9H12FN.C9H13NO.C6H6BrN/c1-9(2,10)7-5-6(8(12)13)3-4-11-7;1-7-4-5-11-8(6-7)9(2,3)10;1-7-4-5-10-8(6-7)9(2,3)11;1-5-2-3-8-6(7)4-5/h3-5H,1-2H3,(H,12,13);4-6H,1-3H3;4-6,11H,1-3H3;2-4H,1H3
InChIKeyHHIMNTYHKPUXMC-UHFFFAOYSA-N
MW659.62 g/mol
LogP8.35
Rot. Bonds4

About 2-bromo-4-methylpyridine;2-(2-fluoropropan-2-yl)-4-methylpyridine;2-(2-fluoropropan-2-yl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)propan-2-ol

2-bromo-4-methylpyridine;2-(2-fluoropropan-2-yl)-4-methylpyridine;2-(2-fluoropropan-2-yl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)propan-2-ol (PubChem CID 158479445) has the molecular formula C33H41BrF2N4O3 and a molecular weight of 659.62 g/mol. Its IUPAC name is 2-bromo-4-methylpyridine;2-(2-fluoropropan-2-yl)-4-methylpyridine;2-(2-fluoropropan-2-yl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)propan-2-ol.

Molecular Properties

Compound Name2-bromo-4-methylpyridine;2-(2-fluoropropan-2-yl)-4-methylpyridine;2-(2-fluoropropan-2-yl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)propan-2-ol
PubChem CID158479445
Molecular FormulaC33H41BrF2N4O3
Molecular Weight659.62 g/mol
Exact Mass658.23
IUPAC Name2-bromo-4-methylpyridine;2-(2-fluoropropan-2-yl)-4-methylpyridine;2-(2-fluoropropan-2-yl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)propan-2-ol
SMILESCC(C)(F)c1cc(C(=O)O)ccn1.Cc1ccnc(Br)c1.Cc1ccnc(C(C)(C)F)c1.Cc1ccnc(C(C)(C)O)c1
InChIInChI=1S/C9H10FNO2.C9H12FN.C9H13NO.C6H6BrN/c1-9(2,10)7-5-6(8(12)13)3-4-11-7;1-7-4-5-11-8(6-7)9(2,3)10;1-7-4-5-10-8(6-7)9(2,3)11;1-5-2-3-8-6(7)4-5/h3-5H,1-2H3,(H,12,13);4-6H,1-3H3;4-6,11H,1-3H3;2-4H,1H3
InChIKeyHHIMNTYHKPUXMC-UHFFFAOYSA-N
XLogP8.35
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.62
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-bromo-4-methylpyridine;2-(2-fluoropropan-2-yl)-4-methylpyridine;2-(2-fluoropropan-2-yl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)propan-2-ol with MolForge

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Related Compounds

2,2-Difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid
CID 158714979
2-(1,1-Difluoropropyl)-4-methylpyridine;2-(1,1-difluoropropyl)pyridine-4-carboxylic acid;4-methylpyridine-2-carbonitrile;1-(4-methyl-2-pyridinyl)propan-1-one
CID 160755387
2-Bromo-4-methylpyridine;2-(4-methyl-2-pyridinyl)propan-2-ol;4-methyl-2-(trifluoromethyl)pyridine;2-(trifluoromethyl)pyridine-4-carboxylic acid
CID 161983484
copper;bis((Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one)
CID 167430171
6-[2-[6-(2,6-Difluoro-3-pyridinyl)-4-pyridin-2-yl-2-pyridinyl]propan-2-yl]-4-phenylpyridine-2-carboxylic acid
CID 59399300
5-Bromo-2-ethenyl-4-methylpyridine;5-bromo-4-methylpyridine-2-carboxylic acid;2,5-dibromo-4-methylpyridine;methyl 5-bromo-4-methylpyridine-2-carboxylate
CID 158127479
8-Bromo-1,6-naphthyridine-2-carboxylic acid;methane;1,6-naphthyridine-2-carboxylic acid
CID 158197719
2-Bromopyridine-4-carboxylic acid;tert-butyl 2-bromopyridine-4-carboxylate;tert-butyl 2-(pyridin-3-ylmethyl)pyridine-4-carboxylate;pyridin-4-amine;2-(pyridin-3-ylmethyl)pyridine-4-carboxylic acid
CID 159024816
5-(3-Fluoroprop-1-ynyl)pyridine-2-carboxylic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylate;methyl 5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxylate
CID 159041144
2-[4-(3-Bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid
CID 159420978
2-Bromopyridine-4-carboxylic acid;2-phenylpyridine-4-carboxylic acid
CID 160344642
2,3-Dimethyl-6-propan-2-ylpyridine;3,5-dimethyl-2-propan-2-ylpyridine;3-fluoro-5-methyl-2-propan-2-ylpyridine;5-fluoro-6-propan-2-ylpyridine-2-carboxylic acid;methane;tris(2-methyl-6-propan-2-ylpyridine);3-methyl-2-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);5-methyl-6-propan-2-ylpyridine-2-carboxylic acid;2-propan-2-ylpyridine-4-carboxylic acid
CID 160686223

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methylpyridine;2-(2-fluoropropan-2-yl)-4-methylpyridine;2-(2-fluoropropan-2-yl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)propan-2-ol?
The IUPAC name of 2-bromo-4-methylpyridine;2-(2-fluoropropan-2-yl)-4-methylpyridine;2-(2-fluoropropan-2-yl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)propan-2-ol (CID 158479445) is 2-bromo-4-methylpyridine;2-(2-fluoropropan-2-yl)-4-methylpyridine;2-(2-fluoropropan-2-yl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)propan-2-ol.
What is the SMILES notation for 2-bromo-4-methylpyridine;2-(2-fluoropropan-2-yl)-4-methylpyridine;2-(2-fluoropropan-2-yl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)propan-2-ol?
The canonical SMILES for 2-bromo-4-methylpyridine;2-(2-fluoropropan-2-yl)-4-methylpyridine;2-(2-fluoropropan-2-yl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)propan-2-ol is CC(C)(F)c1cc(C(=O)O)ccn1.Cc1ccnc(Br)c1.Cc1ccnc(C(C)(C)F)c1.Cc1ccnc(C(C)(C)O)c1.
What is the InChIKey of 2-bromo-4-methylpyridine;2-(2-fluoropropan-2-yl)-4-methylpyridine;2-(2-fluoropropan-2-yl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)propan-2-ol?
The InChIKey is HHIMNTYHKPUXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2.C9H12FN.C9H13NO.C6H6BrN/c1-9(2,10)7-5-6(8(12)13)3-4-11-7;1-7-4-5-11-8(6-7)9(2,3)10;1-7-4-5-10-8(6-7)9(2,3)11;1-5-2-3-8-6(7)4-5/h3-5H,1-2H3,(H,12,13);4-6H,1-3H3;4-6,11H,1-3H3;2-4H,1H3.
What are the key properties of 2-bromo-4-methylpyridine;2-(2-fluoropropan-2-yl)-4-methylpyridine;2-(2-fluoropropan-2-yl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)propan-2-ol?
2-bromo-4-methylpyridine;2-(2-fluoropropan-2-yl)-4-methylpyridine;2-(2-fluoropropan-2-yl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)propan-2-ol has a molecular weight of 659.62 g/mol, XLogP of 8.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methylpyridine;2-(2-fluoropropan-2-yl)-4-methylpyridine;2-(2-fluoropropan-2-yl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)propan-2-ol is sourced from PubChem (CID 158479445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).