3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol

C11H15FN2O3 — CID 113484866

IUPAC3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol
SMILESCC(CO)C(C)Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O3/c1-7(6-15)8(2)13-10-5-9(12)3-4-11(10)14(16)17/h3-5,7-8,13,15H,6H2,1-2H3
InChIKeyAGQBXCNKFAJUIQ-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.16
Rot. Bonds5

About 3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol

3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol (PubChem CID 113484866) has the molecular formula C11H15FN2O3 and a molecular weight of 242.25 g/mol. Its IUPAC name is 3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol
PubChem CID113484866
Molecular FormulaC11H15FN2O3
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol
SMILESCC(CO)C(C)Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O3/c1-7(6-15)8(2)13-10-5-9(12)3-4-11(10)14(16)17/h3-5,7-8,13,15H,6H2,1-2H3
InChIKeyAGQBXCNKFAJUIQ-UHFFFAOYSA-N
XLogP2.16
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.16
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-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutan-1-ol
CID 116737340
5-fluoro-2-nitro-N-pentan-2-ylaniline
CID 62377790
2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
CID 62374033
(2R)-2-(5-fluoro-2-nitroanilino)-4-methylsulfanylbutan-1-ol
CID 100735589
3-(4-chloro-2-nitroanilino)-2-methylbutan-1-ol
CID 113240538
methyl 2-(5-fluoro-2-nitroanilino)propanoate
CID 62376064
2-(5-fluoro-2-nitroanilino)-3-methylbutanamide
CID 106346093
2-(5-fluoro-2-nitroanilino)-3-phenylpropan-1-ol
CID 63260608
2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol
CID 113484873
1-(5-fluoro-2-nitrophenyl)-3-propan-2-ylurea
CID 116656949
2-(5-fluoro-2-nitroanilino)pentanoic acid
CID 62373870
5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline
CID 106231234

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol?
The IUPAC name of 3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol (CID 113484866) is 3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol.
What is the SMILES notation for 3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol?
The canonical SMILES for 3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol is CC(CO)C(C)Nc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol?
The InChIKey is AGQBXCNKFAJUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3/c1-7(6-15)8(2)13-10-5-9(12)3-4-11(10)14(16)17/h3-5,7-8,13,15H,6H2,1-2H3.
What are the key properties of 3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol?
3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol has a molecular weight of 242.25 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol is sourced from PubChem (CID 113484866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).