2-[N-(2-hydroxyethyl)-2,3-dinitro-4-(trifluoromethyl)anilino]ethanol

C11H12F3N3O6 — CID 21147509

IUPAC2-[N-(2-hydroxyethyl)-2,3-dinitro-4-(trifluoromethyl)anilino]ethanol
SMILESO=[N+]([O-])c1c(N(CCO)CCO)ccc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N3O6/c12-11(13,14)7-1-2-8(15(3-5-18)4-6-19)10(17(22)23)9(7)16(20)21/h1-2,18-19H,3-6H2
InChIKeyDRHUFBPEDKGJJB-UHFFFAOYSA-N
MW339.23 g/mol
LogP1.31
Rot. Bonds7

About 2-[N-(2-hydroxyethyl)-2,3-dinitro-4-(trifluoromethyl)anilino]ethanol

2-[N-(2-hydroxyethyl)-2,3-dinitro-4-(trifluoromethyl)anilino]ethanol (PubChem CID 21147509) has the molecular formula C11H12F3N3O6 and a molecular weight of 339.23 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)-2,3-dinitro-4-(trifluoromethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[N-(2-hydroxyethyl)-2,3-dinitro-4-(trifluoromethyl)anilino]ethanol
PubChem CID21147509
Molecular FormulaC11H12F3N3O6
Molecular Weight339.23 g/mol
Exact Mass339.07
IUPAC Name2-[N-(2-hydroxyethyl)-2,3-dinitro-4-(trifluoromethyl)anilino]ethanol
SMILESO=[N+]([O-])c1c(N(CCO)CCO)ccc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N3O6/c12-11(13,14)7-1-2-8(15(3-5-18)4-6-19)10(17(22)23)9(7)16(20)21/h1-2,18-19H,3-6H2
InChIKeyDRHUFBPEDKGJJB-UHFFFAOYSA-N
XLogP1.31
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-nitro-3,6-bis(trifluoromethyl)phenyl]methanol
CID 134638915
2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol
CID 61233656
4-[bis(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzoic acid
CID 22590154
2-[N-cyclobutyl-4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 102869037
2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol
CID 54531347
[2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol
CID 134638914
2-[2-amino-4-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107478310
2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol
CID 122176806
1,2-dichloro-3-nitro-4-(trifluoromethyl)benzene
CID 15103062
2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol
CID 23484167
2-(N-benzyl-3-chloro-2-nitroanilino)ethanol
CID 104838976
1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene
CID 131325575

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-hydroxyethyl)-2,3-dinitro-4-(trifluoromethyl)anilino]ethanol?
The IUPAC name of 2-[N-(2-hydroxyethyl)-2,3-dinitro-4-(trifluoromethyl)anilino]ethanol (CID 21147509) is 2-[N-(2-hydroxyethyl)-2,3-dinitro-4-(trifluoromethyl)anilino]ethanol.
What is the SMILES notation for 2-[N-(2-hydroxyethyl)-2,3-dinitro-4-(trifluoromethyl)anilino]ethanol?
The canonical SMILES for 2-[N-(2-hydroxyethyl)-2,3-dinitro-4-(trifluoromethyl)anilino]ethanol is O=[N+]([O-])c1c(N(CCO)CCO)ccc(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-[N-(2-hydroxyethyl)-2,3-dinitro-4-(trifluoromethyl)anilino]ethanol?
The InChIKey is DRHUFBPEDKGJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O6/c12-11(13,14)7-1-2-8(15(3-5-18)4-6-19)10(17(22)23)9(7)16(20)21/h1-2,18-19H,3-6H2.
What are the key properties of 2-[N-(2-hydroxyethyl)-2,3-dinitro-4-(trifluoromethyl)anilino]ethanol?
2-[N-(2-hydroxyethyl)-2,3-dinitro-4-(trifluoromethyl)anilino]ethanol has a molecular weight of 339.23 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxyethyl)-2,3-dinitro-4-(trifluoromethyl)anilino]ethanol is sourced from PubChem (CID 21147509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).