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

C12H15F3N2O3 — CID 66106895

IUPAC3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
SMILESCC(CCO)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N2O3/c1-8(4-5-18)7-16-10-3-2-9(12(13,14)15)6-11(10)17(19)20/h2-3,6,8,16,18H,4-5,7H2,1H3
InChIKeyBVVIAAUABKKDQL-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.04
Rot. Bonds6

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

3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol (PubChem CID 66106895) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
PubChem CID66106895
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
SMILESCC(CCO)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N2O3/c1-8(4-5-18)7-16-10-3-2-9(12(13,14)15)6-11(10)17(19)20/h2-3,6,8,16,18H,4-5,7H2,1H3
InChIKeyBVVIAAUABKKDQL-UHFFFAOYSA-N
XLogP3.04
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.04
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

4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol
CID 66107109
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
CID 115702027
3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 2799177
3-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol
CID 66107941
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
2-nitro-N-(2,2,3,3-tetrafluoropropyl)-4-(trifluoromethyl)aniline
CID 106293843
N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 61020235
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol?
The IUPAC name of 3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol (CID 66106895) is 3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol.
What is the SMILES notation for 3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol?
The canonical SMILES for 3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol is CC(CCO)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol?
The InChIKey is BVVIAAUABKKDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-8(4-5-18)7-16-10-3-2-9(12(13,14)15)6-11(10)17(19)20/h2-3,6,8,16,18H,4-5,7H2,1H3.
What are the key properties of 3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol?
3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol has a molecular weight of 292.26 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol is sourced from PubChem (CID 66106895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).