2-[N-(2,2-difluoroethyl)-3-nitro-5-(propylamino)anilino]ethanol

C13H19F2N3O3 — CID 107495088

IUPAC2-[N-(2,2-difluoroethyl)-3-nitro-5-(propylamino)anilino]ethanol
SMILESCCCNc1cc(N(CCO)CC(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19F2N3O3/c1-2-3-16-10-6-11(8-12(7-10)18(20)21)17(4-5-19)9-13(14)15/h6-8,13,16,19H,2-5,9H2,1H3
InChIKeyFEQSBYTYQSFPSD-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.48
Rot. Bonds9

About 2-[N-(2,2-difluoroethyl)-3-nitro-5-(propylamino)anilino]ethanol

2-[N-(2,2-difluoroethyl)-3-nitro-5-(propylamino)anilino]ethanol (PubChem CID 107495088) has the molecular formula C13H19F2N3O3 and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-[N-(2,2-difluoroethyl)-3-nitro-5-(propylamino)anilino]ethanol.

Molecular Properties

Compound Name2-[N-(2,2-difluoroethyl)-3-nitro-5-(propylamino)anilino]ethanol
PubChem CID107495088
Molecular FormulaC13H19F2N3O3
Molecular Weight303.31 g/mol
Exact Mass303.14
IUPAC Name2-[N-(2,2-difluoroethyl)-3-nitro-5-(propylamino)anilino]ethanol
SMILESCCCNc1cc(N(CCO)CC(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19F2N3O3/c1-2-3-16-10-6-11(8-12(7-10)18(20)21)17(4-5-19)9-13(14)15/h6-8,13,16,19H,2-5,9H2,1H3
InChIKeyFEQSBYTYQSFPSD-UHFFFAOYSA-N
XLogP2.48
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.48
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-[3-amino-N-(2,2-difluoroethyl)-5-nitroanilino]ethanol
CID 107495054
2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol
CID 107484162
3-N,3-N-dimethyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80765756
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80845787
3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80830944
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
CID 80848348
3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile
CID 80790276
1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol
CID 106248625
N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide
CID 80788354

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,2-difluoroethyl)-3-nitro-5-(propylamino)anilino]ethanol?
The IUPAC name of 2-[N-(2,2-difluoroethyl)-3-nitro-5-(propylamino)anilino]ethanol (CID 107495088) is 2-[N-(2,2-difluoroethyl)-3-nitro-5-(propylamino)anilino]ethanol.
What is the SMILES notation for 2-[N-(2,2-difluoroethyl)-3-nitro-5-(propylamino)anilino]ethanol?
The canonical SMILES for 2-[N-(2,2-difluoroethyl)-3-nitro-5-(propylamino)anilino]ethanol is CCCNc1cc(N(CCO)CC(F)F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[N-(2,2-difluoroethyl)-3-nitro-5-(propylamino)anilino]ethanol?
The InChIKey is FEQSBYTYQSFPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O3/c1-2-3-16-10-6-11(8-12(7-10)18(20)21)17(4-5-19)9-13(14)15/h6-8,13,16,19H,2-5,9H2,1H3.
What are the key properties of 2-[N-(2,2-difluoroethyl)-3-nitro-5-(propylamino)anilino]ethanol?
2-[N-(2,2-difluoroethyl)-3-nitro-5-(propylamino)anilino]ethanol has a molecular weight of 303.31 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,2-difluoroethyl)-3-nitro-5-(propylamino)anilino]ethanol is sourced from PubChem (CID 107495088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).