3-(4-fluoro-3-nitroanilino)-2-methylbutan-2-ol

C11H15FN2O3 — CID 65338241

IUPAC3-(4-fluoro-3-nitroanilino)-2-methylbutan-2-ol
SMILESCC(Nc1ccc(F)c([N+](=O)[O-])c1)C(C)(C)O
InChIInChI=1S/C11H15FN2O3/c1-7(11(2,3)15)13-8-4-5-9(12)10(6-8)14(16)17/h4-7,13,15H,1-3H3
InChIKeyQFGADXYCLBEAIY-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.31
Rot. Bonds4

About 3-(4-fluoro-3-nitroanilino)-2-methylbutan-2-ol

3-(4-fluoro-3-nitroanilino)-2-methylbutan-2-ol (PubChem CID 65338241) has the molecular formula C11H15FN2O3 and a molecular weight of 242.25 g/mol. Its IUPAC name is 3-(4-fluoro-3-nitroanilino)-2-methylbutan-2-ol.

Molecular Properties

Compound Name3-(4-fluoro-3-nitroanilino)-2-methylbutan-2-ol
PubChem CID65338241
Molecular FormulaC11H15FN2O3
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name3-(4-fluoro-3-nitroanilino)-2-methylbutan-2-ol
SMILESCC(Nc1ccc(F)c([N+](=O)[O-])c1)C(C)(C)O
InChIInChI=1S/C11H15FN2O3/c1-7(11(2,3)15)13-8-4-5-9(12)10(6-8)14(16)17/h4-7,13,15H,1-3H3
InChIKeyQFGADXYCLBEAIY-UHFFFAOYSA-N
XLogP2.31
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.31
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-(2-fluoro-6-nitroanilino)-2-methylbutan-2-ol
CID 81310688
4-fluoro-N-methyl-3-nitroaniline
CID 63089505
4-fluoro-N-methoxy-3-nitroaniline
CID 154020303
(2S)-2-amino-N-(4-fluoro-3-nitrophenyl)propanamide
CID 61145688
4-fluoro-N-(2-methylbutyl)-3-nitroaniline
CID 43719224
propan-2-yl N-(4-fluoro-3-nitrophenyl)carbamate
CID 107812713
4-fluoro-N-(2-methylpentyl)-3-nitroaniline
CID 43719207
N-(4-fluoro-3-nitrophenyl)-2,2-dimethylbutanamide
CID 1147566
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
2-amino-3,3,3-trifluoro-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide
CID 79796657
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoro-3-nitroaniline
CID 63752593
5-amino-N-(4-fluoro-3-nitrophenyl)-4-methylpentanamide
CID 82011167

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-nitroanilino)-2-methylbutan-2-ol?
The IUPAC name of 3-(4-fluoro-3-nitroanilino)-2-methylbutan-2-ol (CID 65338241) is 3-(4-fluoro-3-nitroanilino)-2-methylbutan-2-ol.
What is the SMILES notation for 3-(4-fluoro-3-nitroanilino)-2-methylbutan-2-ol?
The canonical SMILES for 3-(4-fluoro-3-nitroanilino)-2-methylbutan-2-ol is CC(Nc1ccc(F)c([N+](=O)[O-])c1)C(C)(C)O.
What is the InChIKey of 3-(4-fluoro-3-nitroanilino)-2-methylbutan-2-ol?
The InChIKey is QFGADXYCLBEAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3/c1-7(11(2,3)15)13-8-4-5-9(12)10(6-8)14(16)17/h4-7,13,15H,1-3H3.
What are the key properties of 3-(4-fluoro-3-nitroanilino)-2-methylbutan-2-ol?
3-(4-fluoro-3-nitroanilino)-2-methylbutan-2-ol has a molecular weight of 242.25 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-nitroanilino)-2-methylbutan-2-ol is sourced from PubChem (CID 65338241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).