1-(4-bromo-2,3-difluoro-6-nitroanilino)-2-methylpropan-2-ol

C10H11BrF2N2O3 — CID 135339733

IUPAC1-(4-bromo-2,3-difluoro-6-nitroanilino)-2-methylpropan-2-ol
SMILESCC(C)(O)CNc1c([N+](=O)[O-])cc(Br)c(F)c1F
InChIInChI=1S/C10H11BrF2N2O3/c1-10(2,16)4-14-9-6(15(17)18)3-5(11)7(12)8(9)13/h3,14,16H,4H2,1-2H3
InChIKeyMCJVHICEARNYRX-UHFFFAOYSA-N
MW325.11 g/mol
LogP2.82
Rot. Bonds4

About 1-(4-bromo-2,3-difluoro-6-nitroanilino)-2-methylpropan-2-ol

1-(4-bromo-2,3-difluoro-6-nitroanilino)-2-methylpropan-2-ol (PubChem CID 135339733) has the molecular formula C10H11BrF2N2O3 and a molecular weight of 325.11 g/mol. Its IUPAC name is 1-(4-bromo-2,3-difluoro-6-nitroanilino)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-2,3-difluoro-6-nitroanilino)-2-methylpropan-2-ol
PubChem CID135339733
Molecular FormulaC10H11BrF2N2O3
Molecular Weight325.11 g/mol
Exact Mass323.99
IUPAC Name1-(4-bromo-2,3-difluoro-6-nitroanilino)-2-methylpropan-2-ol
SMILESCC(C)(O)CNc1c([N+](=O)[O-])cc(Br)c(F)c1F
InChIInChI=1S/C10H11BrF2N2O3/c1-10(2,16)4-14-9-6(15(17)18)3-5(11)7(12)8(9)13/h3,14,16H,4H2,1-2H3
InChIKeyMCJVHICEARNYRX-UHFFFAOYSA-N
XLogP2.82
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol
CID 171735073
N-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide
CID 168522473
1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene
CID 99770301
N-(2,4-dibromo-3-fluoro-6-nitrophenyl)formamide
CID 168651769
N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
CID 81310142
2-[(2,4-difluoro-6-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 81419283
1-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylpropan-2-ol
CID 79535072
4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107214
3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427624

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-difluoro-6-nitroanilino)-2-methylpropan-2-ol?
The IUPAC name of 1-(4-bromo-2,3-difluoro-6-nitroanilino)-2-methylpropan-2-ol (CID 135339733) is 1-(4-bromo-2,3-difluoro-6-nitroanilino)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(4-bromo-2,3-difluoro-6-nitroanilino)-2-methylpropan-2-ol?
The canonical SMILES for 1-(4-bromo-2,3-difluoro-6-nitroanilino)-2-methylpropan-2-ol is CC(C)(O)CNc1c([N+](=O)[O-])cc(Br)c(F)c1F.
What is the InChIKey of 1-(4-bromo-2,3-difluoro-6-nitroanilino)-2-methylpropan-2-ol?
The InChIKey is MCJVHICEARNYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2N2O3/c1-10(2,16)4-14-9-6(15(17)18)3-5(11)7(12)8(9)13/h3,14,16H,4H2,1-2H3.
What are the key properties of 1-(4-bromo-2,3-difluoro-6-nitroanilino)-2-methylpropan-2-ol?
1-(4-bromo-2,3-difluoro-6-nitroanilino)-2-methylpropan-2-ol has a molecular weight of 325.11 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-difluoro-6-nitroanilino)-2-methylpropan-2-ol is sourced from PubChem (CID 135339733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).