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

C11H13F3N2O4 — CID 61233656

IUPAC2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol
SMILESO=[N+]([O-])c1ccc(N(CCO)CCO)cc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O4/c12-11(13,14)9-7-8(1-2-10(9)16(19)20)15(3-5-17)4-6-18/h1-2,7,17-18H,3-6H2
InChIKeyTYUXTWKHKKQGGW-UHFFFAOYSA-N
MW294.23 g/mol
LogP1.40
Rot. Bonds6

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

2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol (PubChem CID 61233656) has the molecular formula C11H13F3N2O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol
PubChem CID61233656
Molecular FormulaC11H13F3N2O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Name2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol
SMILESO=[N+]([O-])c1ccc(N(CCO)CCO)cc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O4/c12-11(13,14)9-7-8(1-2-10(9)16(19)20)15(3-5-17)4-6-18/h1-2,7,17-18H,3-6H2
InChIKeyTYUXTWKHKKQGGW-UHFFFAOYSA-N
XLogP1.40
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 51.40
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-[4-amino-N-(2-hydroxyethyl)-3-(trifluoromethyl)anilino]ethanol
CID 61244638
N,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 12896998
2-(4-methyl-3-nitro-N-propylanilino)ethanol
CID 62911117
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
N-(ethylcarbamoyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 146350646
2-[N-(2-hydroxyethyl)-2,3-dinitro-4-(trifluoromethyl)anilino]ethanol
CID 21147509
2-(3-ethoxy-4-nitro-N-propylanilino)ethanol
CID 63676653
2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol
CID 57034784
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene
CID 119015946
[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
CID 86190573
5-[bis(2-hydroxyethyl)amino]-2-nitro-N-phenylbenzamide
CID 141227765

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol?
The IUPAC name of 2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol (CID 61233656) is 2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol.
What is the SMILES notation for 2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol?
The canonical SMILES for 2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol is O=[N+]([O-])c1ccc(N(CCO)CCO)cc1C(F)(F)F.
What is the InChIKey of 2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol?
The InChIKey is TYUXTWKHKKQGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4/c12-11(13,14)9-7-8(1-2-10(9)16(19)20)15(3-5-17)4-6-18/h1-2,7,17-18H,3-6H2.
What are the key properties of 2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol?
2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol has a molecular weight of 294.23 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol is sourced from PubChem (CID 61233656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).