6-(3,5-difluoro-2-nitroanilino)hexan-1-ol

C12H16F2N2O3 — CID 107848694

IUPAC6-(3,5-difluoro-2-nitroanilino)hexan-1-ol
SMILESO=[N+]([O-])c1c(F)cc(F)cc1NCCCCCCO
InChIInChI=1S/C12H16F2N2O3/c13-9-7-10(14)12(16(18)19)11(8-9)15-5-3-1-2-4-6-17/h7-8,15,17H,1-6H2
InChIKeyNBHXUEXGABNFSO-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.84
Rot. Bonds8

About 6-(3,5-difluoro-2-nitroanilino)hexan-1-ol

6-(3,5-difluoro-2-nitroanilino)hexan-1-ol (PubChem CID 107848694) has the molecular formula C12H16F2N2O3 and a molecular weight of 274.27 g/mol. Its IUPAC name is 6-(3,5-difluoro-2-nitroanilino)hexan-1-ol.

Molecular Properties

Compound Name6-(3,5-difluoro-2-nitroanilino)hexan-1-ol
PubChem CID107848694
Molecular FormulaC12H16F2N2O3
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name6-(3,5-difluoro-2-nitroanilino)hexan-1-ol
SMILESO=[N+]([O-])c1c(F)cc(F)cc1NCCCCCCO
InChIInChI=1S/C12H16F2N2O3/c13-9-7-10(14)12(16(18)19)11(8-9)15-5-3-1-2-4-6-17/h7-8,15,17H,1-6H2
InChIKeyNBHXUEXGABNFSO-UHFFFAOYSA-N
XLogP2.84
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine
CID 113325462
3,5-difluoro-2-nitro-N-pentylaniline
CID 113325497
N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
CID 115507547
5-(3,5-difluoro-2-nitroanilino)pentanamide
CID 106239018
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
CID 113325540
N-(3-cyclopentylpropyl)-3,5-difluoro-2-nitroaniline
CID 106012836
ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate
CID 115507456
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498
3-(3,5-difluoro-2-nitroanilino)-N-methylpropanamide
CID 113325523
2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide
CID 115507734
3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline
CID 115507690

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluoro-2-nitroanilino)hexan-1-ol?
The IUPAC name of 6-(3,5-difluoro-2-nitroanilino)hexan-1-ol (CID 107848694) is 6-(3,5-difluoro-2-nitroanilino)hexan-1-ol.
What is the SMILES notation for 6-(3,5-difluoro-2-nitroanilino)hexan-1-ol?
The canonical SMILES for 6-(3,5-difluoro-2-nitroanilino)hexan-1-ol is O=[N+]([O-])c1c(F)cc(F)cc1NCCCCCCO.
What is the InChIKey of 6-(3,5-difluoro-2-nitroanilino)hexan-1-ol?
The InChIKey is NBHXUEXGABNFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3/c13-9-7-10(14)12(16(18)19)11(8-9)15-5-3-1-2-4-6-17/h7-8,15,17H,1-6H2.
What are the key properties of 6-(3,5-difluoro-2-nitroanilino)hexan-1-ol?
6-(3,5-difluoro-2-nitroanilino)hexan-1-ol has a molecular weight of 274.27 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluoro-2-nitroanilino)hexan-1-ol is sourced from PubChem (CID 107848694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).