3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline

C12H17FN2O2 — CID 60877643

IUPAC3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline
SMILESCC(C)CC(C)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17FN2O2/c1-8(2)4-9(3)14-11-5-10(13)6-12(7-11)15(16)17/h5-9,14H,4H2,1-3H3
InChIKeyXSTOGKSOQHPWEK-UHFFFAOYSA-N
MW240.28 g/mol
LogP3.58
Rot. Bonds5

About 3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline

3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline (PubChem CID 60877643) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline
PubChem CID60877643
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline
SMILESCC(C)CC(C)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17FN2O2/c1-8(2)4-9(3)14-11-5-10(13)6-12(7-11)15(16)17/h5-9,14H,4H2,1-3H3
InChIKeyXSTOGKSOQHPWEK-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
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

N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline
CID 107334601
3-fluoro-5-nitro-N-pentan-2-ylaniline
CID 60876122
3-fluoro-5-nitro-N-(1-phenylpropan-2-yl)aniline
CID 63011782
3-fluoro-5-nitro-N-pentan-3-ylaniline
CID 60875735
N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80724491
3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 61474560
3-fluoro-N-(3-methylpentan-2-yl)-5-nitroaniline
CID 54950300
5-(3-fluoro-5-nitroanilino)hexanoic acid
CID 82846998
(2S)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylpentanamide
CID 107335024
3-fluoro-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline
CID 63292518
methyl 2-(3-fluoro-5-nitroanilino)propanoate
CID 60875357
3-fluoro-N-(2-methyl-1-phenylpropyl)-5-nitroaniline
CID 107334467

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline?
The IUPAC name of 3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline (CID 60877643) is 3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline.
What is the SMILES notation for 3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline?
The canonical SMILES for 3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline is CC(C)CC(C)Nc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline?
The InChIKey is XSTOGKSOQHPWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-8(2)4-9(3)14-11-5-10(13)6-12(7-11)15(16)17/h5-9,14H,4H2,1-3H3.
What are the key properties of 3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline?
3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline has a molecular weight of 240.28 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline is sourced from PubChem (CID 60877643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).