N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline

C11H15FN2O2 — CID 61167832

IUPACN-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
SMILESCC(C)(C)CNc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H15FN2O2/c1-11(2,3)7-13-10-5-4-8(14(15)16)6-9(10)12/h4-6,13H,7H2,1-3H3
InChIKeyBCOMKDCDKUOSPL-UHFFFAOYSA-N
MW226.25 g/mol
LogP3.19
Rot. Bonds3

About N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline

N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline (PubChem CID 61167832) has the molecular formula C11H15FN2O2 and a molecular weight of 226.25 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
PubChem CID61167832
Molecular FormulaC11H15FN2O2
Molecular Weight226.25 g/mol
Exact Mass226.11
IUPAC NameN-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
SMILESCC(C)(C)CNc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H15FN2O2/c1-11(2,3)7-13-10-5-4-8(14(15)16)6-9(10)12/h4-6,13H,7H2,1-3H3
InChIKeyBCOMKDCDKUOSPL-UHFFFAOYSA-N
XLogP3.19
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 53.19
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-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline
CID 103704624
N-but-2-ynyl-2-fluoro-4-nitroaniline
CID 115869270
N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline
CID 113251725
2-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline
CID 107269091
N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine
CID 54906818
N-(2-ethoxyethyl)-2-fluoro-4-nitroaniline
CID 43591241
3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 62675552
2-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 61265723
3-(2-fluoro-4-nitroanilino)-3-methylbutanoic acid
CID 64700785
2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 103883709
3-(2-fluoro-4-nitroanilino)-3-methylbutan-2-ol
CID 115865832
N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline
CID 62301494

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline?
The IUPAC name of N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline (CID 61167832) is N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline.
What is the SMILES notation for N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline?
The canonical SMILES for N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline is CC(C)(C)CNc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline?
The InChIKey is BCOMKDCDKUOSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2/c1-11(2,3)7-13-10-5-4-8(14(15)16)6-9(10)12/h4-6,13H,7H2,1-3H3.
What are the key properties of N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline?
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline has a molecular weight of 226.25 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline is sourced from PubChem (CID 61167832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).