3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol

C9H10BrF2N3O3 — CID 104858447

IUPAC3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
SMILESCc1c([N+](=O)[O-])cnc(NCC(F)(F)CO)c1Br
InChIInChI=1S/C9H10BrF2N3O3/c1-5-6(15(17)18)2-13-8(7(5)10)14-3-9(11,12)4-16/h2,16H,3-4H2,1H3,(H,13,14)
InChIKeyCEZLHCANROXJOR-UHFFFAOYSA-N
MW326.10 g/mol
LogP2.10
Rot. Bonds5

About 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol

3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol (PubChem CID 104858447) has the molecular formula C9H10BrF2N3O3 and a molecular weight of 326.10 g/mol. Its IUPAC name is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
PubChem CID104858447
Molecular FormulaC9H10BrF2N3O3
Molecular Weight326.10 g/mol
Exact Mass324.99
IUPAC Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
SMILESCc1c([N+](=O)[O-])cnc(NCC(F)(F)CO)c1Br
InChIInChI=1S/C9H10BrF2N3O3/c1-5-6(15(17)18)2-13-8(7(5)10)14-3-9(11,12)4-16/h2,16H,3-4H2,1H3,(H,13,14)
InChIKeyCEZLHCANROXJOR-UHFFFAOYSA-N
XLogP2.10
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.10
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol
CID 104576400
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine
CID 104508088
4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 104576351
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
CID 104508007
3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 113462858
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 113420641
3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 104508063
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol
CID 104576427
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
CID 104507474
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid
CID 104507415

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol (CID 104858447) is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol is Cc1c([N+](=O)[O-])cnc(NCC(F)(F)CO)c1Br.
What is the InChIKey of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol?
The InChIKey is CEZLHCANROXJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2N3O3/c1-5-6(15(17)18)2-13-8(7(5)10)14-3-9(11,12)4-16/h2,16H,3-4H2,1H3,(H,13,14).
What are the key properties of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol?
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol has a molecular weight of 326.10 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 104858447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).