3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine

C11H15FN2O4S — CID 112649665

IUPAC3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine
SMILESCC(CN)CS(=O)(=O)Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15FN2O4S/c1-8(5-13)6-19(17,18)7-9-2-10(12)4-11(3-9)14(15)16/h2-4,8H,5-7,13H2,1H3
InChIKeyVVPMDXYAEKEVNJ-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.24
Rot. Bonds6

About 3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine

3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine (PubChem CID 112649665) has the molecular formula C11H15FN2O4S and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine
PubChem CID112649665
Molecular FormulaC11H15FN2O4S
Molecular Weight290.32 g/mol
Exact Mass290.07
IUPAC Name3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine
SMILESCC(CN)CS(=O)(=O)Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15FN2O4S/c1-8(5-13)6-19(17,18)7-9-2-10(12)4-11(3-9)14(15)16/h2-4,8H,5-7,13H2,1H3
InChIKeyVVPMDXYAEKEVNJ-UHFFFAOYSA-N
XLogP1.24
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 115980615
2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 112646982
1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene
CID 112649007
methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate
CID 115980410
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
N'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 112648596
1-(3-fluoro-5-nitrophenyl)pentan-2-amine
CID 112649483
1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol
CID 112648964
1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine
CID 116652776
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
1-(3-fluoro-5-nitrophenyl)hexan-3-amine
CID 112647976
4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine
CID 81193344

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine?
The IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine (CID 112649665) is 3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine?
The canonical SMILES for 3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine is CC(CN)CS(=O)(=O)Cc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine?
The InChIKey is VVPMDXYAEKEVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4S/c1-8(5-13)6-19(17,18)7-9-2-10(12)4-11(3-9)14(15)16/h2-4,8H,5-7,13H2,1H3.
What are the key properties of 3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine?
3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine has a molecular weight of 290.32 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine is sourced from PubChem (CID 112649665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).