N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine

C12H15F2NO2S — CID 71916404

IUPACN-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
SMILESO=S1(=O)CCCC1CNCc1c(F)cccc1F
InChIInChI=1S/C12H15F2NO2S/c13-11-4-1-5-12(14)10(11)8-15-7-9-3-2-6-18(9,16)17/h1,4-5,9,15H,2-3,6-8H2
InChIKeyWVFAGOYBZHUGKN-UHFFFAOYSA-N
MW275.32 g/mol
LogP1.63
Rot. Bonds4

About N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine

N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine (PubChem CID 71916404) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
PubChem CID71916404
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC NameN-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
SMILESO=S1(=O)CCCC1CNCc1c(F)cccc1F
InChIInChI=1S/C12H15F2NO2S/c13-11-4-1-5-12(14)10(11)8-15-7-9-3-2-6-18(9,16)17/h1,4-5,9,15H,2-3,6-8H2
InChIKeyWVFAGOYBZHUGKN-UHFFFAOYSA-N
XLogP1.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine (CID 71916404) is N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine is O=S1(=O)CCCC1CNCc1c(F)cccc1F.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The InChIKey is WVFAGOYBZHUGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c13-11-4-1-5-12(14)10(11)8-15-7-9-3-2-6-18(9,16)17/h1,4-5,9,15H,2-3,6-8H2.
What are the key properties of N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine has a molecular weight of 275.32 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine is sourced from PubChem (CID 71916404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).