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

C12H15F3N2O3 — CID 115702027

IUPAC1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
SMILESCCC(O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N2O3/c1-2-9(18)5-6-16-10-4-3-8(12(13,14)15)7-11(10)17(19)20/h3-4,7,9,16,18H,2,5-6H2,1H3
InChIKeyZZIXGAFXDBQHNR-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.19
Rot. Bonds6

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

1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol (PubChem CID 115702027) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
PubChem CID115702027
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
SMILESCCC(O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N2O3/c1-2-9(18)5-6-16-10-4-3-8(12(13,14)15)7-11(10)17(19)20/h3-4,7,9,16,18H,2,5-6H2,1H3
InChIKeyZZIXGAFXDBQHNR-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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'}

Analyze 1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
1-(4-iodo-2-nitroanilino)pentan-3-ol
CID 115702114
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 61020235
3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 66106895
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
CID 2924955
2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline
CID 115978092
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
1-(5-fluoro-2-nitroanilino)pentan-3-ol
CID 113497687
N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 61038226

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol (CID 115702027) is 1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol is CCC(O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol?
The InChIKey is ZZIXGAFXDBQHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-2-9(18)5-6-16-10-4-3-8(12(13,14)15)7-11(10)17(19)20/h3-4,7,9,16,18H,2,5-6H2,1H3.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol?
1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol has a molecular weight of 292.26 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol is sourced from PubChem (CID 115702027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).