2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol

C14H13F3N2O4 — CID 133340994

IUPAC2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol
SMILESCC(O)(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccco1
InChIInChI=1S/C14H13F3N2O4/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
InChIKeyUNLFKGYGIXSFIE-UHFFFAOYSA-N
MW330.26 g/mol
LogP3.53
Rot. Bonds5

About 2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol

2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol (PubChem CID 133340994) has the molecular formula C14H13F3N2O4 and a molecular weight of 330.26 g/mol. Its IUPAC name is 2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol.

Molecular Properties

Compound Name2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol
PubChem CID133340994
Molecular FormulaC14H13F3N2O4
Molecular Weight330.26 g/mol
Exact Mass330.08
IUPAC Name2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol
SMILESCC(O)(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccco1
InChIInChI=1S/C14H13F3N2O4/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
InChIKeyUNLFKGYGIXSFIE-UHFFFAOYSA-N
XLogP3.53
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 53.53
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

1-[4-nitro-3-(trifluoromethyl)anilino]-2-thiophen-2-ylpropan-2-ol
CID 133340676
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
(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
2-(furan-2-yl)-1-[(3-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
CID 133323722
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
(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
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176
N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 110823807

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol?
The IUPAC name of 2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol (CID 133340994) is 2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol.
What is the SMILES notation for 2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol?
The canonical SMILES for 2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol is CC(O)(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccco1.
What is the InChIKey of 2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol?
The InChIKey is UNLFKGYGIXSFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4/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 2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol?
2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol has a molecular weight of 330.26 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol is sourced from PubChem (CID 133340994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).