N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine

C11H12F2N2O2 — CID 114615391

IUPACN-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C11H12F2N2O2/c1-7(2)5-14-6-8-3-11(15(16)17)10(13)4-9(8)12/h3-4,14H,1,5-6H2,2H3
InChIKeyUVGKITKEXGCWCJ-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.54
Rot. Bonds5

About N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine

N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine (PubChem CID 114615391) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.22 g/mol. Its IUPAC name is N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
PubChem CID114615391
Molecular FormulaC11H12F2N2O2
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C11H12F2N2O2/c1-7(2)5-14-6-8-3-11(15(16)17)10(13)4-9(8)12/h3-4,14H,1,5-6H2,2H3
InChIKeyUVGKITKEXGCWCJ-UHFFFAOYSA-N
XLogP2.54
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 107151481
4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid
CID 54920866
(2,4-difluoro-5-nitrophenyl)methanol
CID 43753541
N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115517478
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-(2-methylcyclopentyl)methanamine
CID 107417282
1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61283007
2-methyl-N-[(4-methyl-3-nitrophenyl)methyl]prop-2-en-1-amine
CID 114615877
1-(2,4-difluoro-5-nitrophenyl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 63305615
3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106123996
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
CID 63248342
2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 61245835
N-[(2-bromo-4-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114616781

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine?
The IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine (CID 114615391) is N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine.
What is the SMILES notation for N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine?
The canonical SMILES for N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine is C=C(C)CNCc1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine?
The InChIKey is UVGKITKEXGCWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O2/c1-7(2)5-14-6-8-3-11(15(16)17)10(13)4-9(8)12/h3-4,14H,1,5-6H2,2H3.
What are the key properties of N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine?
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine has a molecular weight of 242.22 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine is sourced from PubChem (CID 114615391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).