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

C11H12FN3O2 — CID 63228350

IUPAC3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile
SMILESCC(CC#N)N(C)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12FN3O2/c1-8(5-6-13)14(2)11-4-3-9(15(16)17)7-10(11)12/h3-4,7-8H,5H2,1-2H3
InChIKeyDOYIEJVDGHDHGQ-UHFFFAOYSA-N
MW237.23 g/mol
LogP2.47
Rot. Bonds4

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

3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile (PubChem CID 63228350) 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)butanenitrile.

Molecular Properties

Compound Name3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile
PubChem CID63228350
Molecular FormulaC11H12FN3O2
Molecular Weight237.23 g/mol
Exact Mass237.09
IUPAC Name3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile
SMILESCC(CC#N)N(C)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12FN3O2/c1-8(5-6-13)14(2)11-4-3-9(15(16)17)7-10(11)12/h3-4,7-8H,5H2,1-2H3
InChIKeyDOYIEJVDGHDHGQ-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile
CID 63223112
3-[(2-fluoro-4-nitrophenyl)methyl-methylamino]butanenitrile
CID 71919692
3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile
CID 54949151
3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile
CID 63223019
N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile
CID 63223254
3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile
CID 65341860
3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile
CID 63228305
2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile
CID 63228520
3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile
CID 106748656
3-(3-hydrazinyl-N-methyl-5-nitroanilino)butanenitrile
CID 80914174
(2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol
CID 16658947

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile?
The IUPAC name of 3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile (CID 63228350) is 3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile.
What is the SMILES notation for 3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile?
The canonical SMILES for 3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile is CC(CC#N)N(C)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile?
The InChIKey is DOYIEJVDGHDHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2/c1-8(5-6-13)14(2)11-4-3-9(15(16)17)7-10(11)12/h3-4,7-8H,5H2,1-2H3.
What are the key properties of 3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile?
3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile has a molecular weight of 237.23 g/mol, XLogP of 2.47, 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)butanenitrile is sourced from PubChem (CID 63228350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).