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

C13H18FNO3S — CID 102876520

IUPAC1-(1,1-dioxothiolan-2-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CNCC2CCCS2(=O)=O)c(F)c1
InChIInChI=1S/C13H18FNO3S/c1-18-11-5-4-10(13(14)7-11)8-15-9-12-3-2-6-19(12,16)17/h4-5,7,12,15H,2-3,6,8-9H2,1H3
InChIKeyDDVLEXSTYWUXNH-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.50
Rot. Bonds5

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

1-(1,1-dioxothiolan-2-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine (PubChem CID 102876520) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-2-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-2-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine
PubChem CID102876520
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name1-(1,1-dioxothiolan-2-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CNCC2CCCS2(=O)=O)c(F)c1
InChIInChI=1S/C13H18FNO3S/c1-18-11-5-4-10(13(14)7-11)8-15-9-12-3-2-6-19(12,16)17/h4-5,7,12,15H,2-3,6,8-9H2,1H3
InChIKeyDDVLEXSTYWUXNH-UHFFFAOYSA-N
XLogP1.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,1-dioxothiolan-2-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine with MolForge

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Related Compounds

1-(1,1-dioxothiolan-2-yl)-N-[(4-fluoro-2-methylphenyl)methyl]methanamine
CID 81038538
1-(4-ethylcyclohexyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine
CID 102876292
N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038401
1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine
CID 113356263
1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 81038578
N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 71916404
2,2-dicyclopropyl-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 102876471
2-cyclopentyloxy-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 102876414
methyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate
CID 81039312
N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81039565
1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine
CID 81039723
N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81041699

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine (CID 102876520) is 1-(1,1-dioxothiolan-2-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-2-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-2-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine is COc1ccc(CNCC2CCCS2(=O)=O)c(F)c1.
What is the InChIKey of 1-(1,1-dioxothiolan-2-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine?
The InChIKey is DDVLEXSTYWUXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-18-11-5-4-10(13(14)7-11)8-15-9-12-3-2-6-19(12,16)17/h4-5,7,12,15H,2-3,6,8-9H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-2-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine?
1-(1,1-dioxothiolan-2-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine has a molecular weight of 287.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-2-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine is sourced from PubChem (CID 102876520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).