2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol

C10H12F2N2O3 — CID 115406788

IUPAC2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CNCC(F)F)cc1
InChIInChI=1S/C10H12F2N2O3/c11-10(12)6-13-5-9(15)7-1-3-8(4-2-7)14(16)17/h1-4,9-10,13,15H,5-6H2
InChIKeyQJBSNEIFZXRXEU-UHFFFAOYSA-N
MW246.21 g/mol
LogP1.48
Rot. Bonds6

About 2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol

2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol (PubChem CID 115406788) has the molecular formula C10H12F2N2O3 and a molecular weight of 246.21 g/mol. Its IUPAC name is 2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol
PubChem CID115406788
Molecular FormulaC10H12F2N2O3
Molecular Weight246.21 g/mol
Exact Mass246.08
IUPAC Name2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CNCC(F)F)cc1
InChIInChI=1S/C10H12F2N2O3/c11-10(12)6-13-5-9(15)7-1-3-8(4-2-7)14(16)17/h1-4,9-10,13,15H,5-6H2
InChIKeyQJBSNEIFZXRXEU-UHFFFAOYSA-N
XLogP1.48
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 51.48
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

(2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol
CID 97170776
1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol
CID 115344990
2-(2-methoxyethylamino)-1-(4-nitrophenyl)ethanol
CID 113220606
2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol
CID 78914202
1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol
CID 115345025
2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol
CID 81344643
3,5-difluoro-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 41176072
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylpentan-2-ol
CID 106292535
2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol
CID 78953766
2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)ethanol
CID 106401324

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol (CID 115406788) is 2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol is O=[N+]([O-])c1ccc(C(O)CNCC(F)F)cc1.
What is the InChIKey of 2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol?
The InChIKey is QJBSNEIFZXRXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O3/c11-10(12)6-13-5-9(15)7-1-3-8(4-2-7)14(16)17/h1-4,9-10,13,15H,5-6H2.
What are the key properties of 2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol?
2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol has a molecular weight of 246.21 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 115406788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).