N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine

C11H15FN2O3S — CID 113484088

IUPACN-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine
SMILESCC(CNCc1ccc([N+](=O)[O-])c(F)c1)S(C)=O
InChIInChI=1S/C11H15FN2O3S/c1-8(18(2)17)6-13-7-9-3-4-11(14(15)16)10(12)5-9/h3-5,8,13H,6-7H2,1-2H3
InChIKeyDNOUPAXUFOFRFL-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.59
Rot. Bonds6

About N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine

N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine (PubChem CID 113484088) has the molecular formula C11H15FN2O3S and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine
PubChem CID113484088
Molecular FormulaC11H15FN2O3S
Molecular Weight274.32 g/mol
Exact Mass274.08
IUPAC NameN-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine
SMILESCC(CNCc1ccc([N+](=O)[O-])c(F)c1)S(C)=O
InChIInChI=1S/C11H15FN2O3S/c1-8(18(2)17)6-13-7-9-3-4-11(14(15)16)10(12)5-9/h3-5,8,13H,6-7H2,1-2H3
InChIKeyDNOUPAXUFOFRFL-UHFFFAOYSA-N
XLogP1.59
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
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

1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 113492188
1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol
CID 107152443
(2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 97241565
1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol
CID 113495778
(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
CID 83194383
(1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81399549
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 115763989
4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 106146787
5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763706
4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246711
1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol
CID 106293013
4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide
CID 115967741

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine?
The IUPAC name of N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine (CID 113484088) is N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine is CC(CNCc1ccc([N+](=O)[O-])c(F)c1)S(C)=O.
What is the InChIKey of N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine?
The InChIKey is DNOUPAXUFOFRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3S/c1-8(18(2)17)6-13-7-9-3-4-11(14(15)16)10(12)5-9/h3-5,8,13H,6-7H2,1-2H3.
What are the key properties of N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine?
N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine has a molecular weight of 274.32 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine is sourced from PubChem (CID 113484088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).