3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol

C12H15F3N2O3 — CID 2799177

IUPAC3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
SMILESCC(C)(CCO)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N2O3/c1-11(2,5-6-18)16-9-4-3-8(12(13,14)15)7-10(9)17(19)20/h3-4,7,16,18H,5-6H2,1-2H3
InChIKeyIHWOXOLBDFASSQ-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.19
Rot. Bonds5

About 3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol

3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol (PubChem CID 2799177) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
PubChem CID2799177
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
SMILESCC(C)(CCO)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N2O3/c1-11(2,5-6-18)16-9-4-3-8(12(13,14)15)7-10(9)17(19)20/h3-4,7,16,18H,5-6H2,1-2H3
InChIKeyIHWOXOLBDFASSQ-UHFFFAOYSA-N
XLogP3.19
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol
CID 113251660
[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate
CID 18509880
2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 79790662
3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 66106895
[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 5-nitrofuran-2-carboxylate
CID 2799181
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
3,3-bis[2-nitro-4-(trifluoromethyl)anilino]butan-2-ylphosphonic acid
CID 150836565
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
CID 115702027
N-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline
CID 2943128
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol?
The IUPAC name of 3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol (CID 2799177) is 3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol.
What is the SMILES notation for 3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol?
The canonical SMILES for 3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol is CC(C)(CCO)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol?
The InChIKey is IHWOXOLBDFASSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-11(2,5-6-18)16-9-4-3-8(12(13,14)15)7-10(9)17(19)20/h3-4,7,16,18H,5-6H2,1-2H3.
What are the key properties of 3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol?
3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol has a molecular weight of 292.26 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol is sourced from PubChem (CID 2799177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).