1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol

C11H15F2N3O3 — CID 104594423

IUPAC1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol
SMILESCC(O)CNCCNc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H15F2N3O3/c1-7(17)6-14-2-3-15-10-5-8(12)4-9(13)11(10)16(18)19/h4-5,7,14-15,17H,2-3,6H2,1H3
InChIKeyPUCQZTJGRCKDMS-UHFFFAOYSA-N
MW275.25 g/mol
LogP1.26
Rot. Bonds7

About 1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol

1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol (PubChem CID 104594423) has the molecular formula C11H15F2N3O3 and a molecular weight of 275.25 g/mol. Its IUPAC name is 1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol
PubChem CID104594423
Molecular FormulaC11H15F2N3O3
Molecular Weight275.25 g/mol
Exact Mass275.11
IUPAC Name1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol
SMILESCC(O)CNCCNc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H15F2N3O3/c1-7(17)6-14-2-3-15-10-5-8(12)4-9(13)11(10)16(18)19/h4-5,7,14-15,17H,2-3,6H2,1H3
InChIKeyPUCQZTJGRCKDMS-UHFFFAOYSA-N
XLogP1.26
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
CID 115507547
3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline
CID 83144735
4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
CID 113325540
N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine
CID 113325462
3,5-difluoro-2-nitro-N-pentylaniline
CID 113325497
3-(3,5-difluoro-2-nitroanilino)-N-methylpropanamide
CID 113325523
6-(3,5-difluoro-2-nitroanilino)hexan-1-ol
CID 107848694
5-(3,5-difluoro-2-nitroanilino)pentanamide
CID 106239018
2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide
CID 115507734
2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine
CID 115509740

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol?
The IUPAC name of 1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol (CID 104594423) is 1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol.
What is the SMILES notation for 1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol?
The canonical SMILES for 1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol is CC(O)CNCCNc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol?
The InChIKey is PUCQZTJGRCKDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O3/c1-7(17)6-14-2-3-15-10-5-8(12)4-9(13)11(10)16(18)19/h4-5,7,14-15,17H,2-3,6H2,1H3.
What are the key properties of 1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol?
1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol has a molecular weight of 275.25 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol is sourced from PubChem (CID 104594423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).