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

C12H15F3N2O3 — CID 66107941

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

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

3-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol (PubChem CID 66107941) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 3-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol
PubChem CID66107941
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name3-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol
SMILESCC(CCO)CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O3/c1-8(4-5-18)7-16-9-2-3-11(17(19)20)10(6-9)12(13,14)15/h2-3,6,8,16,18H,4-5,7H2,1H3
InChIKeyIFXRDEWFAMWODZ-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

3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol
CID 115671787
1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol
CID 104594276
(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid
CID 126600561
2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol
CID 103990432
3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 66106895
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
CID 63925101
1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 115301528
N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 63966131
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208
N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 61038223

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol?
The IUPAC name of 3-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol (CID 66107941) is 3-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol.
What is the SMILES notation for 3-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol?
The canonical SMILES for 3-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol is CC(CCO)CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol?
The InChIKey is IFXRDEWFAMWODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-8(4-5-18)7-16-9-2-3-11(17(19)20)10(6-9)12(13,14)15/h2-3,6,8,16,18H,4-5,7H2,1H3.
What are the key properties of 3-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol?
3-methyl-4-[4-nitro-3-(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-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol is sourced from PubChem (CID 66107941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).