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

C11H15FN2O2S — CID 112647219

IUPAC1-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-methylpropan-2-amine
SMILESCC(C)(N)CSCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15FN2O2S/c1-11(2,13)7-17-6-8-3-9(12)5-10(4-8)14(15)16/h3-5H,6-7,13H2,1-2H3
InChIKeyNDBOPZHJMCAOJN-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.70
Rot. Bonds5

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

1-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-methylpropan-2-amine (PubChem CID 112647219) has the molecular formula C11H15FN2O2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-methylpropan-2-amine
PubChem CID112647219
Molecular FormulaC11H15FN2O2S
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Name1-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-methylpropan-2-amine
SMILESCC(C)(N)CSCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15FN2O2S/c1-11(2,13)7-17-6-8-3-9(12)5-10(4-8)14(15)16/h3-5H,6-7,13H2,1-2H3
InChIKeyNDBOPZHJMCAOJN-UHFFFAOYSA-N
XLogP2.70
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.70
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-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline
CID 115980672
1-(3-fluoro-5-nitrophenyl)pentan-2-amine
CID 112649483
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 115980892
1-(3-fluoro-5-nitrophenyl)hexan-3-amine
CID 112647976
2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 113476279
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 112646829
2-methyl-1-[(5-nitrofuran-2-yl)methylsulfanyl]propan-2-amine
CID 66221884
3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline
CID 115980677
N'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 112648596
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484
1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene
CID 112649000

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-methylpropan-2-amine?
The IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-methylpropan-2-amine (CID 112647219) is 1-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-methylpropan-2-amine.
What is the SMILES notation for 1-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-methylpropan-2-amine?
The canonical SMILES for 1-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-methylpropan-2-amine is CC(C)(N)CSCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-methylpropan-2-amine?
The InChIKey is NDBOPZHJMCAOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2S/c1-11(2,13)7-17-6-8-3-9(12)5-10(4-8)14(15)16/h3-5H,6-7,13H2,1-2H3.
What are the key properties of 1-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-methylpropan-2-amine?
1-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-methylpropan-2-amine has a molecular weight of 258.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-methylpropan-2-amine is sourced from PubChem (CID 112647219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).