1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine

C12H15FN2O4S — CID 81040864

IUPAC1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCC2CCCS2(=O)=O)cc1F
InChIInChI=1S/C12H15FN2O4S/c13-11-6-9(3-4-12(11)15(16)17)7-14-8-10-2-1-5-20(10,18)19/h3-4,6,10,14H,1-2,5,7-8H2
InChIKeyHYZLZWHUJCYTAH-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.40
Rot. Bonds5

About 1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine

1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine (PubChem CID 81040864) has the molecular formula C12H15FN2O4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine
PubChem CID81040864
Molecular FormulaC12H15FN2O4S
Molecular Weight302.33 g/mol
Exact Mass302.07
IUPAC Name1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCC2CCCS2(=O)=O)cc1F
InChIInChI=1S/C12H15FN2O4S/c13-11-6-9(3-4-12(11)15(16)17)7-14-8-10-2-1-5-20(10,18)19/h3-4,6,10,14H,1-2,5,7-8H2
InChIKeyHYZLZWHUJCYTAH-UHFFFAOYSA-N
XLogP1.40
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.40
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

4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol
CID 81039047
1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 81039269
N-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038565
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038606
N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 71916404
N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81039565
N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038401
1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine
CID 81039723
N-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-2-nitroaniline
CID 81040420
N-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline
CID 115508038
1-(1,1-dioxothiolan-2-yl)-N-[(4-fluoro-2-methylphenyl)methyl]methanamine
CID 81038538
1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine
CID 113356263

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine (CID 81040864) is 1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine is O=[N+]([O-])c1ccc(CNCC2CCCS2(=O)=O)cc1F.
What is the InChIKey of 1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine?
The InChIKey is HYZLZWHUJCYTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S/c13-11-6-9(3-4-12(11)15(16)17)7-14-8-10-2-1-5-20(10,18)19/h3-4,6,10,14H,1-2,5,7-8H2.
What are the key properties of 1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine?
1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine has a molecular weight of 302.33 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 81040864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).