2-[3-amino-N-(2,2-difluoroethyl)-5-nitroanilino]ethanol

C10H13F2N3O3 — CID 107495054

IUPAC2-[3-amino-N-(2,2-difluoroethyl)-5-nitroanilino]ethanol
SMILESNc1cc(N(CCO)CC(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H13F2N3O3/c11-10(12)6-14(1-2-16)8-3-7(13)4-9(5-8)15(17)18/h3-5,10,16H,1-2,6,13H2
InChIKeyUVOGUKPQLFNWOZ-UHFFFAOYSA-N
MW261.23 g/mol
LogP1.24
Rot. Bonds6

About 2-[3-amino-N-(2,2-difluoroethyl)-5-nitroanilino]ethanol

2-[3-amino-N-(2,2-difluoroethyl)-5-nitroanilino]ethanol (PubChem CID 107495054) has the molecular formula C10H13F2N3O3 and a molecular weight of 261.23 g/mol. Its IUPAC name is 2-[3-amino-N-(2,2-difluoroethyl)-5-nitroanilino]ethanol.

Molecular Properties

Compound Name2-[3-amino-N-(2,2-difluoroethyl)-5-nitroanilino]ethanol
PubChem CID107495054
Molecular FormulaC10H13F2N3O3
Molecular Weight261.23 g/mol
Exact Mass261.09
IUPAC Name2-[3-amino-N-(2,2-difluoroethyl)-5-nitroanilino]ethanol
SMILESNc1cc(N(CCO)CC(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H13F2N3O3/c11-10(12)6-14(1-2-16)8-3-7(13)4-9(5-8)15(17)18/h3-5,10,16H,1-2,6,13H2
InChIKeyUVOGUKPQLFNWOZ-UHFFFAOYSA-N
XLogP1.24
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol
CID 107484162
2-[N-(2,2-difluoroethyl)-3-nitro-5-(propylamino)anilino]ethanol
CID 107495088
2-(3-amino-N-cyclohexyl-5-nitroanilino)ethanol
CID 80811348
2-[(3-bromo-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol
CID 107484213
3-N,3-N-bis(2-ethoxyethyl)-5-nitrobenzene-1,3-diamine
CID 82943266
2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 107486037
2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107484511
2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol
CID 62114771
3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine
CID 80820379
3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 107483128
5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 107480363
3-(3-amino-N-methyl-5-nitroanilino)propanenitrile
CID 80754307

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-N-(2,2-difluoroethyl)-5-nitroanilino]ethanol?
The IUPAC name of 2-[3-amino-N-(2,2-difluoroethyl)-5-nitroanilino]ethanol (CID 107495054) is 2-[3-amino-N-(2,2-difluoroethyl)-5-nitroanilino]ethanol.
What is the SMILES notation for 2-[3-amino-N-(2,2-difluoroethyl)-5-nitroanilino]ethanol?
The canonical SMILES for 2-[3-amino-N-(2,2-difluoroethyl)-5-nitroanilino]ethanol is Nc1cc(N(CCO)CC(F)F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-amino-N-(2,2-difluoroethyl)-5-nitroanilino]ethanol?
The InChIKey is UVOGUKPQLFNWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O3/c11-10(12)6-14(1-2-16)8-3-7(13)4-9(5-8)15(17)18/h3-5,10,16H,1-2,6,13H2.
What are the key properties of 2-[3-amino-N-(2,2-difluoroethyl)-5-nitroanilino]ethanol?
2-[3-amino-N-(2,2-difluoroethyl)-5-nitroanilino]ethanol has a molecular weight of 261.23 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-N-(2,2-difluoroethyl)-5-nitroanilino]ethanol is sourced from PubChem (CID 107495054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).