3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile

C11H12FN3O2 — CID 54949151

IUPAC3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12FN3O2/c1-8(6-13)7-14(2)11-4-3-9(15(16)17)5-10(11)12/h3-5,8H,7H2,1-2H3
InChIKeyUNBVRPJIHITQJV-UHFFFAOYSA-N
MW237.23 g/mol
LogP2.33
Rot. Bonds4

About 3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile

3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile (PubChem CID 54949151) has the molecular formula C11H12FN3O2 and a molecular weight of 237.23 g/mol. Its IUPAC name is 3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile
PubChem CID54949151
Molecular FormulaC11H12FN3O2
Molecular Weight237.23 g/mol
Exact Mass237.09
IUPAC Name3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12FN3O2/c1-8(6-13)7-14(2)11-4-3-9(15(16)17)5-10(11)12/h3-5,8H,7H2,1-2H3
InChIKeyUNBVRPJIHITQJV-UHFFFAOYSA-N
XLogP2.33
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile
CID 63228350
N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 62183356
2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile
CID 107532959
2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile
CID 112754485
2-methyl-3-[methyl-(3-methyl-8-nitroisoquinolin-5-yl)amino]propanenitrile
CID 102713971
2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile
CID 113224878
2-methyl-3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanenitrile
CID 103140594
N-(1H-benzimidazol-2-ylmethyl)-2-fluoro-N-methyl-4-nitroaniline
CID 36789585
2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62051688
3-[(2-fluoro-4-nitrophenyl)methyl-methylamino]butanenitrile
CID 71919692
3-[(5-fluoro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-methylamino]-2-methylpropanenitrile
CID 80758861

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile?
The IUPAC name of 3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile (CID 54949151) is 3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile?
The canonical SMILES for 3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile is CC(C#N)CN(C)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile?
The InChIKey is UNBVRPJIHITQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2/c1-8(6-13)7-14(2)11-4-3-9(15(16)17)5-10(11)12/h3-5,8H,7H2,1-2H3.
What are the key properties of 3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile?
3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile has a molecular weight of 237.23 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile is sourced from PubChem (CID 54949151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).