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

C13H18F2N2O3 — CID 107153103

IUPAC1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)CNc1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C13H18F2N2O3/c1-13(2,3)6-8(18)7-16-12-10(17(19)20)5-4-9(14)11(12)15/h4-5,8,16,18H,6-7H2,1-3H3
InChIKeyLOYOLYYBFUVYBP-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.08
Rot. Bonds5

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

1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol (PubChem CID 107153103) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is 1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol
PubChem CID107153103
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC Name1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)CNc1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C13H18F2N2O3/c1-13(2,3)6-8(18)7-16-12-10(17(19)20)5-4-9(14)11(12)15/h4-5,8,16,18H,6-7H2,1-3H3
InChIKeyLOYOLYYBFUVYBP-UHFFFAOYSA-N
XLogP3.08
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.08
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

3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol
CID 64540429
3-(2,3-difluoro-6-nitroanilino)-2-hydroxypropanamide
CID 114153466
1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153138
2,3-difluoro-N-(3-methoxy-2-methylpropyl)-6-nitroaniline
CID 62531449
N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline
CID 103462610
3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427624
1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol
CID 114271190
1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 107151481
4-(2,3-difluoro-6-nitroanilino)butan-1-ol
CID 106842471
N-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide
CID 55086018
3-(2,3-difluoro-6-nitroanilino)-N-ethylpropanamide
CID 113410718
2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline
CID 62532304

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol (CID 107153103) is 1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol is CC(C)(C)CC(O)CNc1c([N+](=O)[O-])ccc(F)c1F.
What is the InChIKey of 1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol?
The InChIKey is LOYOLYYBFUVYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3/c1-13(2,3)6-8(18)7-16-12-10(17(19)20)5-4-9(14)11(12)15/h4-5,8,16,18H,6-7H2,1-3H3.
What are the key properties of 1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol?
1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol has a molecular weight of 288.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 107153103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).