4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol

C12H17FN2O4 — CID 106248139

IUPAC4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol
SMILESCOCC(O)CCNc1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O4/c1-8-5-11(12(15(17)18)6-10(8)13)14-4-3-9(16)7-19-2/h5-6,9,14,16H,3-4,7H2,1-2H3
InChIKeyQQFZENXHXOOYTJ-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.85
Rot. Bonds7

About 4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol

4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol (PubChem CID 106248139) has the molecular formula C12H17FN2O4 and a molecular weight of 272.28 g/mol. Its IUPAC name is 4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol
PubChem CID106248139
Molecular FormulaC12H17FN2O4
Molecular Weight272.28 g/mol
Exact Mass272.12
IUPAC Name4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol
SMILESCOCC(O)CCNc1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O4/c1-8-5-11(12(15(17)18)6-10(8)13)14-4-3-9(16)7-19-2/h5-6,9,14,16H,3-4,7H2,1-2H3
InChIKeyQQFZENXHXOOYTJ-UHFFFAOYSA-N
XLogP1.85
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.85
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

4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol
CID 113343383
4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline
CID 103591637
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106832593
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline
CID 107816072
methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate
CID 103594320
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758
4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246711
1-methoxy-4-(4-nitroanilino)butan-2-ol
CID 103875762
2-(4-fluoro-5-methyl-2-nitroanilino)acetamide
CID 103591433
1-(4-iodo-2-nitroanilino)pentan-3-ol
CID 115702114

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol?
The IUPAC name of 4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol (CID 106248139) is 4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol.
What is the SMILES notation for 4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol?
The canonical SMILES for 4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol is COCC(O)CCNc1cc(C)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol?
The InChIKey is QQFZENXHXOOYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4/c1-8-5-11(12(15(17)18)6-10(8)13)14-4-3-9(16)7-19-2/h5-6,9,14,16H,3-4,7H2,1-2H3.
What are the key properties of 4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol?
4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol has a molecular weight of 272.28 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol is sourced from PubChem (CID 106248139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).