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

C14H13F3N2O3S — CID 133340676

IUPAC1-[4-nitro-3-(trifluoromethyl)anilino]-2-thiophen-2-ylpropan-2-ol
SMILESCC(O)(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1cccs1
InChIInChI=1S/C14H13F3N2O3S/c1-13(20,12-3-2-6-23-12)8-18-9-4-5-11(19(21)22)10(7-9)14(15,16)17/h2-7,18,20H,8H2,1H3
InChIKeyBWKKPUYGIDFTPO-UHFFFAOYSA-N
MW346.33 g/mol
LogP3.99
Rot. Bonds5

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

1-[4-nitro-3-(trifluoromethyl)anilino]-2-thiophen-2-ylpropan-2-ol (PubChem CID 133340676) has the molecular formula C14H13F3N2O3S and a molecular weight of 346.33 g/mol. Its IUPAC name is 1-[4-nitro-3-(trifluoromethyl)anilino]-2-thiophen-2-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-nitro-3-(trifluoromethyl)anilino]-2-thiophen-2-ylpropan-2-ol
PubChem CID133340676
Molecular FormulaC14H13F3N2O3S
Molecular Weight346.33 g/mol
Exact Mass346.06
IUPAC Name1-[4-nitro-3-(trifluoromethyl)anilino]-2-thiophen-2-ylpropan-2-ol
SMILESCC(O)(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1cccs1
InChIInChI=1S/C14H13F3N2O3S/c1-13(20,12-3-2-6-23-12)8-18-9-4-5-11(19(21)22)10(7-9)14(15,16)17/h2-7,18,20H,8H2,1H3
InChIKeyBWKKPUYGIDFTPO-UHFFFAOYSA-N
XLogP3.99
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 53.99
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

2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol
CID 133340994
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
(2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid
CID 126600468
N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 115671799
2-(1-methylpyrazol-4-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol
CID 133340806
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide
CID 90499802
1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol
CID 104594276
N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 61038223
(2S)-3-(4-fluoroanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10092430
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692

Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-3-(trifluoromethyl)anilino]-2-thiophen-2-ylpropan-2-ol?
The IUPAC name of 1-[4-nitro-3-(trifluoromethyl)anilino]-2-thiophen-2-ylpropan-2-ol (CID 133340676) is 1-[4-nitro-3-(trifluoromethyl)anilino]-2-thiophen-2-ylpropan-2-ol.
What is the SMILES notation for 1-[4-nitro-3-(trifluoromethyl)anilino]-2-thiophen-2-ylpropan-2-ol?
The canonical SMILES for 1-[4-nitro-3-(trifluoromethyl)anilino]-2-thiophen-2-ylpropan-2-ol is CC(O)(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1cccs1.
What is the InChIKey of 1-[4-nitro-3-(trifluoromethyl)anilino]-2-thiophen-2-ylpropan-2-ol?
The InChIKey is BWKKPUYGIDFTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3S/c1-13(20,12-3-2-6-23-12)8-18-9-4-5-11(19(21)22)10(7-9)14(15,16)17/h2-7,18,20H,8H2,1H3.
What are the key properties of 1-[4-nitro-3-(trifluoromethyl)anilino]-2-thiophen-2-ylpropan-2-ol?
1-[4-nitro-3-(trifluoromethyl)anilino]-2-thiophen-2-ylpropan-2-ol has a molecular weight of 346.33 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-3-(trifluoromethyl)anilino]-2-thiophen-2-ylpropan-2-ol is sourced from PubChem (CID 133340676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).