N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine

C13H19FN2O2 — CID 107348267

IUPACN-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine
SMILESCN(Cc1cccc([N+](=O)[O-])c1F)CC(C)(C)C
InChIInChI=1S/C13H19FN2O2/c1-13(2,3)9-15(4)8-10-6-5-7-11(12(10)14)16(17)18/h5-7H,8-9H2,1-4H3
InChIKeyDUTGIPNKOSHCJE-UHFFFAOYSA-N
MW254.30 g/mol
LogP3.21
Rot. Bonds4

About N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine

N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine (PubChem CID 107348267) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine
PubChem CID107348267
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC NameN-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine
SMILESCN(Cc1cccc([N+](=O)[O-])c1F)CC(C)(C)C
InChIInChI=1S/C13H19FN2O2/c1-13(2,3)9-15(4)8-10-6-5-7-11(12(10)14)16(17)18/h5-7H,8-9H2,1-4H3
InChIKeyDUTGIPNKOSHCJE-UHFFFAOYSA-N
XLogP3.21
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
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

2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351125
N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline
CID 107350917
1-(4-bromophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylmethanamine
CID 107348163
N-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 70295850
methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate
CID 107350578
methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate
CID 107350585
2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid
CID 104825991
1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-ol
CID 107349234
1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 56805798
N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline
CID 107348277
2,2,2-trifluoro-N-[(2-hydrazinyl-3-nitrophenyl)methyl]-N-methylethanamine
CID 107352881
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine?
The IUPAC name of N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine (CID 107348267) is N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine.
What is the SMILES notation for N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine?
The canonical SMILES for N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine is CN(Cc1cccc([N+](=O)[O-])c1F)CC(C)(C)C.
What is the InChIKey of N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine?
The InChIKey is DUTGIPNKOSHCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-13(2,3)9-15(4)8-10-6-5-7-11(12(10)14)16(17)18/h5-7H,8-9H2,1-4H3.
What are the key properties of N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine?
N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine has a molecular weight of 254.30 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine is sourced from PubChem (CID 107348267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).