1-(3,5-difluoro-2-nitroanilino)-2-methylpentan-2-ol

C12H16F2N2O3 — CID 106290675

IUPAC1-(3,5-difluoro-2-nitroanilino)-2-methylpentan-2-ol
SMILESCCCC(C)(O)CNc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H16F2N2O3/c1-3-4-12(2,17)7-15-10-6-8(13)5-9(14)11(10)16(18)19/h5-6,15,17H,3-4,7H2,1-2H3
InChIKeyIHXAUZKLDWCIEN-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.84
Rot. Bonds6

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

1-(3,5-difluoro-2-nitroanilino)-2-methylpentan-2-ol (PubChem CID 106290675) has the molecular formula C12H16F2N2O3 and a molecular weight of 274.27 g/mol. Its IUPAC name is 1-(3,5-difluoro-2-nitroanilino)-2-methylpentan-2-ol.

Molecular Properties

Compound Name1-(3,5-difluoro-2-nitroanilino)-2-methylpentan-2-ol
PubChem CID106290675
Molecular FormulaC12H16F2N2O3
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name1-(3,5-difluoro-2-nitroanilino)-2-methylpentan-2-ol
SMILESCCCC(C)(O)CNc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H16F2N2O3/c1-3-4-12(2,17)7-15-10-6-8(13)5-9(14)11(10)16(18)19/h5-6,15,17H,3-4,7H2,1-2H3
InChIKeyIHXAUZKLDWCIEN-UHFFFAOYSA-N
XLogP2.84
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-3,5-difluoroanilino)-2-methylpentan-2-ol
CID 106290155
3,5-difluoro-2-nitro-N-pentylaniline
CID 113325497
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline
CID 83144735
2-(3,5-difluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 115507715
ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate
CID 115507456
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498
2-methyl-1-(2-nitroanilino)pentan-2-ol
CID 113234749
3-(3,5-difluoro-2-nitroanilino)-N-methylpropanamide
CID 113325523
N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
CID 115507547
6-(3,5-difluoro-2-nitroanilino)hexan-1-ol
CID 107848694
N-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline
CID 115507763

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-2-nitroanilino)-2-methylpentan-2-ol?
The IUPAC name of 1-(3,5-difluoro-2-nitroanilino)-2-methylpentan-2-ol (CID 106290675) is 1-(3,5-difluoro-2-nitroanilino)-2-methylpentan-2-ol.
What is the SMILES notation for 1-(3,5-difluoro-2-nitroanilino)-2-methylpentan-2-ol?
The canonical SMILES for 1-(3,5-difluoro-2-nitroanilino)-2-methylpentan-2-ol is CCCC(C)(O)CNc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 1-(3,5-difluoro-2-nitroanilino)-2-methylpentan-2-ol?
The InChIKey is IHXAUZKLDWCIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3/c1-3-4-12(2,17)7-15-10-6-8(13)5-9(14)11(10)16(18)19/h5-6,15,17H,3-4,7H2,1-2H3.
What are the key properties of 1-(3,5-difluoro-2-nitroanilino)-2-methylpentan-2-ol?
1-(3,5-difluoro-2-nitroanilino)-2-methylpentan-2-ol has a molecular weight of 274.27 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-2-nitroanilino)-2-methylpentan-2-ol is sourced from PubChem (CID 106290675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).