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

C11H15FN2O3 — CID 115865832

IUPAC3-(2-fluoro-4-nitroanilino)-3-methylbutan-2-ol
SMILESCC(O)C(C)(C)Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H15FN2O3/c1-7(15)11(2,3)13-10-5-4-8(14(16)17)6-9(10)12/h4-7,13,15H,1-3H3
InChIKeyVGAXLRGVRZLBEV-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.31
Rot. Bonds4

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

3-(2-fluoro-4-nitroanilino)-3-methylbutan-2-ol (PubChem CID 115865832) has the molecular formula C11H15FN2O3 and a molecular weight of 242.25 g/mol. Its IUPAC name is 3-(2-fluoro-4-nitroanilino)-3-methylbutan-2-ol.

Molecular Properties

Compound Name3-(2-fluoro-4-nitroanilino)-3-methylbutan-2-ol
PubChem CID115865832
Molecular FormulaC11H15FN2O3
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name3-(2-fluoro-4-nitroanilino)-3-methylbutan-2-ol
SMILESCC(O)C(C)(C)Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H15FN2O3/c1-7(15)11(2,3)13-10-5-4-8(14(16)17)6-9(10)12/h4-7,13,15H,1-3H3
InChIKeyVGAXLRGVRZLBEV-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

2-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 61265723
3-(2-fluoro-4-nitroanilino)-3-methylbutanoic acid
CID 64700785
3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 62675552
(2S)-2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 96542885
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
(2R)-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 16659475
2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid
CID 64669460
N-but-3-yn-2-yl-2-fluoro-4-nitroaniline
CID 114383018
2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 61472864
4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol
CID 113343383
2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115587014
propan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate
CID 133325480

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-nitroanilino)-3-methylbutan-2-ol?
The IUPAC name of 3-(2-fluoro-4-nitroanilino)-3-methylbutan-2-ol (CID 115865832) is 3-(2-fluoro-4-nitroanilino)-3-methylbutan-2-ol.
What is the SMILES notation for 3-(2-fluoro-4-nitroanilino)-3-methylbutan-2-ol?
The canonical SMILES for 3-(2-fluoro-4-nitroanilino)-3-methylbutan-2-ol is CC(O)C(C)(C)Nc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 3-(2-fluoro-4-nitroanilino)-3-methylbutan-2-ol?
The InChIKey is VGAXLRGVRZLBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3/c1-7(15)11(2,3)13-10-5-4-8(14(16)17)6-9(10)12/h4-7,13,15H,1-3H3.
What are the key properties of 3-(2-fluoro-4-nitroanilino)-3-methylbutan-2-ol?
3-(2-fluoro-4-nitroanilino)-3-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-(2-fluoro-4-nitroanilino)-3-methylbutan-2-ol is sourced from PubChem (CID 115865832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).