5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline

C12H17FN2O2 — CID 114174355

IUPAC5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline
SMILESCCC(C)(CC)Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O2/c1-4-12(3,5-2)14-10-8-9(13)6-7-11(10)15(16)17/h6-8,14H,4-5H2,1-3H3
InChIKeyZGLIGYKJWRTINO-UHFFFAOYSA-N
MW240.28 g/mol
LogP3.72
Rot. Bonds5

About 5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline

5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline (PubChem CID 114174355) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline.

Molecular Properties

Compound Name5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline
PubChem CID114174355
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline
SMILESCCC(C)(CC)Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O2/c1-4-12(3,5-2)14-10-8-9(13)6-7-11(10)15(16)17/h6-8,14H,4-5H2,1-3H3
InChIKeyZGLIGYKJWRTINO-UHFFFAOYSA-N
XLogP3.72
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-fluoro-2-nitro-N-propylaniline
CID 50987928
1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 62377293
1-bromo-N-(5-fluoro-2-nitrophenyl)methanesulfonamide
CID 83085584
3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
CID 113307936
1-(5-fluoro-2-nitroanilino)pentan-3-ol
CID 113497687
5-fluoro-2-nitro-N-pentan-2-ylaniline
CID 62377790
2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 79792495
N-[1-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide
CID 63860412
3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol
CID 107302325
5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline
CID 106231234
2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine
CID 115310095
N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide
CID 62376068

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline?
The IUPAC name of 5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline (CID 114174355) is 5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline.
What is the SMILES notation for 5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline?
The canonical SMILES for 5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline is CCC(C)(CC)Nc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline?
The InChIKey is ZGLIGYKJWRTINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-4-12(3,5-2)14-10-8-9(13)6-7-11(10)15(16)17/h6-8,14H,4-5H2,1-3H3.
What are the key properties of 5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline?
5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline has a molecular weight of 240.28 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline is sourced from PubChem (CID 114174355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).