1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine

C12H15FN2O4S — CID 61058874

IUPAC1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(F)cc1CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15FN2O4S/c13-11-1-2-12(15(16)17)10(5-11)7-14-6-9-3-4-20(18,19)8-9/h1-2,5,9,14H,3-4,6-8H2
InChIKeyNXMBDVVUQDDNAY-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.26
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine

1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine (PubChem CID 61058874) has the molecular formula C12H15FN2O4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine
PubChem CID61058874
Molecular FormulaC12H15FN2O4S
Molecular Weight302.33 g/mol
Exact Mass302.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(F)cc1CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15FN2O4S/c13-11-1-2-12(15(16)17)10(5-11)7-14-6-9-3-4-20(18,19)8-9/h1-2,5,9,14H,3-4,6-8H2
InChIKeyNXMBDVVUQDDNAY-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
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

N-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 62101099
N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 61058268
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
N-[(2,5-difluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 63796050
1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol
CID 63296533
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 60733465
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80601304
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline
CID 63671286
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide
CID 82775963
N-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 112651888
[1-[[(5-fluoro-2-nitrophenyl)methylamino]methyl]cyclohexyl]methanol
CID 103966376

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine (CID 61058874) is 1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine is O=[N+]([O-])c1ccc(F)cc1CNCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine?
The InChIKey is NXMBDVVUQDDNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S/c13-11-1-2-12(15(16)17)10(5-11)7-14-6-9-3-4-20(18,19)8-9/h1-2,5,9,14H,3-4,6-8H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine?
1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine has a molecular weight of 302.33 g/mol, XLogP of 1.26, 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-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 61058874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).