1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine

C13H19FN2O2 — CID 107350063

IUPAC1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine
SMILESCCC(NC)C(C)Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H19FN2O2/c1-4-11(15-3)9(2)8-10-6-5-7-12(13(10)14)16(17)18/h5-7,9,11,15H,4,8H2,1-3H3
InChIKeyYOSCWNWIKJLZKG-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.91
Rot. Bonds6

About 1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine

1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine (PubChem CID 107350063) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is 1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine.

Molecular Properties

Compound Name1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine
PubChem CID107350063
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Name1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine
SMILESCCC(NC)C(C)Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H19FN2O2/c1-4-11(15-3)9(2)8-10-6-5-7-12(13(10)14)16(17)18/h5-7,9,11,15H,4,8H2,1-3H3
InChIKeyYOSCWNWIKJLZKG-UHFFFAOYSA-N
XLogP2.91
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
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

N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine
CID 63561349
3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine
CID 107350057
1-(2-chloro-6-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 63745481
3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol
CID 107350511
1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 79580923
N-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine
CID 107350058
1-(2-fluoro-3-nitrophenyl)-N,5-dimethylhexan-3-amine
CID 107350066
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946
3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 107349471
N-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 70295850
CID 159928766
CID 159928766

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine?
The IUPAC name of 1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine (CID 107350063) is 1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine.
What is the SMILES notation for 1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine?
The canonical SMILES for 1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine is CCC(NC)C(C)Cc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine?
The InChIKey is YOSCWNWIKJLZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-4-11(15-3)9(2)8-10-6-5-7-12(13(10)14)16(17)18/h5-7,9,11,15H,4,8H2,1-3H3.
What are the key properties of 1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine?
1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine has a molecular weight of 254.30 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine is sourced from PubChem (CID 107350063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).