4-(2,3-difluoro-6-nitroanilino)butan-1-ol

C10H12F2N2O3 — CID 106842471

IUPAC4-(2,3-difluoro-6-nitroanilino)butan-1-ol
SMILESO=[N+]([O-])c1ccc(F)c(F)c1NCCCCO
InChIInChI=1S/C10H12F2N2O3/c11-7-3-4-8(14(16)17)10(9(7)12)13-5-1-2-6-15/h3-4,13,15H,1-2,5-6H2
InChIKeyZUULMHZEXKXHQA-UHFFFAOYSA-N
MW246.21 g/mol
LogP2.06
Rot. Bonds6

About 4-(2,3-difluoro-6-nitroanilino)butan-1-ol

4-(2,3-difluoro-6-nitroanilino)butan-1-ol (PubChem CID 106842471) has the molecular formula C10H12F2N2O3 and a molecular weight of 246.21 g/mol. Its IUPAC name is 4-(2,3-difluoro-6-nitroanilino)butan-1-ol.

Molecular Properties

Compound Name4-(2,3-difluoro-6-nitroanilino)butan-1-ol
PubChem CID106842471
Molecular FormulaC10H12F2N2O3
Molecular Weight246.21 g/mol
Exact Mass246.08
IUPAC Name4-(2,3-difluoro-6-nitroanilino)butan-1-ol
SMILESO=[N+]([O-])c1ccc(F)c(F)c1NCCCCO
InChIInChI=1S/C10H12F2N2O3/c11-7-3-4-8(14(16)17)10(9(7)12)13-5-1-2-6-15/h3-4,13,15H,1-2,5-6H2
InChIKeyZUULMHZEXKXHQA-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
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

2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline
CID 62532304
N-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide
CID 55086018
3-(2,3-difluoro-6-nitroanilino)-N-ethylpropanamide
CID 113410718
3-(2,3-difluoro-6-nitroanilino)-2-hydroxypropanamide
CID 114153466
N-(2,3-difluoro-6-nitrophenyl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 55098004
3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol
CID 64540429
2-[2-(2,3-difluoro-6-nitroanilino)ethoxy]acetamide
CID 106239487
5-(2-chloro-6-nitroanilino)pentan-1-ol
CID 107318138
2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline
CID 62532646
N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline
CID 103462610
3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427624
1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153103

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-6-nitroanilino)butan-1-ol?
The IUPAC name of 4-(2,3-difluoro-6-nitroanilino)butan-1-ol (CID 106842471) is 4-(2,3-difluoro-6-nitroanilino)butan-1-ol.
What is the SMILES notation for 4-(2,3-difluoro-6-nitroanilino)butan-1-ol?
The canonical SMILES for 4-(2,3-difluoro-6-nitroanilino)butan-1-ol is O=[N+]([O-])c1ccc(F)c(F)c1NCCCCO.
What is the InChIKey of 4-(2,3-difluoro-6-nitroanilino)butan-1-ol?
The InChIKey is ZUULMHZEXKXHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O3/c11-7-3-4-8(14(16)17)10(9(7)12)13-5-1-2-6-15/h3-4,13,15H,1-2,5-6H2.
What are the key properties of 4-(2,3-difluoro-6-nitroanilino)butan-1-ol?
4-(2,3-difluoro-6-nitroanilino)butan-1-ol has a molecular weight of 246.21 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-6-nitroanilino)butan-1-ol is sourced from PubChem (CID 106842471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).