5-fluoro-2-nitro-N-propan-2-ylaniline;5-fluoro-3-propan-2-yl-1H-benzimidazol-2-one

C19H22F2N4O3 — CID 162207168

IUPAC5-fluoro-2-nitro-N-propan-2-ylaniline;5-fluoro-3-propan-2-yl-1H-benzimidazol-2-one
SMILESCC(C)Nc1cc(F)ccc1[N+](=O)[O-].CC(C)n1c(=O)[nH]c2ccc(F)cc21
InChIInChI=1S/C10H11FN2O.C9H11FN2O2/c1-6(2)13-9-5-7(11)3-4-8(9)12-10(13)14;1-6(2)11-8-5-7(10)3-4-9(8)12(13)14/h3-6H,1-2H3,(H,12,14);3-6,11H,1-2H3
InChIKeyZSISRPHPJCMMNY-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.60
Rot. Bonds4

About 5-fluoro-2-nitro-N-propan-2-ylaniline;5-fluoro-3-propan-2-yl-1H-benzimidazol-2-one

5-fluoro-2-nitro-N-propan-2-ylaniline;5-fluoro-3-propan-2-yl-1H-benzimidazol-2-one (PubChem CID 162207168) has the molecular formula C19H22F2N4O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is 5-fluoro-2-nitro-N-propan-2-ylaniline;5-fluoro-3-propan-2-yl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-fluoro-2-nitro-N-propan-2-ylaniline;5-fluoro-3-propan-2-yl-1H-benzimidazol-2-one
PubChem CID162207168
Molecular FormulaC19H22F2N4O3
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name5-fluoro-2-nitro-N-propan-2-ylaniline;5-fluoro-3-propan-2-yl-1H-benzimidazol-2-one
SMILESCC(C)Nc1cc(F)ccc1[N+](=O)[O-].CC(C)n1c(=O)[nH]c2ccc(F)cc21
InChIInChI=1S/C10H11FN2O.C9H11FN2O2/c1-6(2)13-9-5-7(11)3-4-8(9)12-10(13)14;1-6(2)11-8-5-7(10)3-4-9(8)12(13)14/h3-6H,1-2H3,(H,12,14);3-6,11H,1-2H3
InChIKeyZSISRPHPJCMMNY-UHFFFAOYSA-N
XLogP4.60
TPSA92.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-fluoro-2-nitroanilino)-2-methylbutan-1-ol
CID 113484866
methyl 2-(5-fluoro-2-nitroanilino)propanoate
CID 62376064
5-fluoro-2-nitro-N-pentan-2-ylaniline
CID 62377790
5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline
CID 106231234
2-(5-fluoro-2-nitroanilino)-3-methylbutanamide
CID 106346093
1-(5-fluoro-2-nitrophenyl)-3-propan-2-ylurea
CID 116656949
5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
CID 62377990
2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
CID 62374033
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline
CID 55068011
5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113483482
N-(5-fluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine
CID 79107216
N-cyclopentyl-5-fluoro-2-nitroaniline
CID 62376758

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-nitro-N-propan-2-ylaniline;5-fluoro-3-propan-2-yl-1H-benzimidazol-2-one?
The IUPAC name of 5-fluoro-2-nitro-N-propan-2-ylaniline;5-fluoro-3-propan-2-yl-1H-benzimidazol-2-one (CID 162207168) is 5-fluoro-2-nitro-N-propan-2-ylaniline;5-fluoro-3-propan-2-yl-1H-benzimidazol-2-one.
What is the SMILES notation for 5-fluoro-2-nitro-N-propan-2-ylaniline;5-fluoro-3-propan-2-yl-1H-benzimidazol-2-one?
The canonical SMILES for 5-fluoro-2-nitro-N-propan-2-ylaniline;5-fluoro-3-propan-2-yl-1H-benzimidazol-2-one is CC(C)Nc1cc(F)ccc1[N+](=O)[O-].CC(C)n1c(=O)[nH]c2ccc(F)cc21.
What is the InChIKey of 5-fluoro-2-nitro-N-propan-2-ylaniline;5-fluoro-3-propan-2-yl-1H-benzimidazol-2-one?
The InChIKey is ZSISRPHPJCMMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O.C9H11FN2O2/c1-6(2)13-9-5-7(11)3-4-8(9)12-10(13)14;1-6(2)11-8-5-7(10)3-4-9(8)12(13)14/h3-6H,1-2H3,(H,12,14);3-6,11H,1-2H3.
What are the key properties of 5-fluoro-2-nitro-N-propan-2-ylaniline;5-fluoro-3-propan-2-yl-1H-benzimidazol-2-one?
5-fluoro-2-nitro-N-propan-2-ylaniline;5-fluoro-3-propan-2-yl-1H-benzimidazol-2-one has a molecular weight of 392.41 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-nitro-N-propan-2-ylaniline;5-fluoro-3-propan-2-yl-1H-benzimidazol-2-one is sourced from PubChem (CID 162207168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).