1-(3,5-difluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)methanamine

C13H17F2NS — CID 105142071

IUPAC1-(3,5-difluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)methanamine
SMILESCNC(c1cc(F)cc(F)c1)C1(C)CCCS1
InChIInChI=1S/C13H17F2NS/c1-13(4-3-5-17-13)12(16-2)9-6-10(14)8-11(15)7-9/h6-8,12,16H,3-5H2,1-2H3
InChIKeyPPOJCZNOHKKXIR-UHFFFAOYSA-N
MW257.35 g/mol
LogP3.51
Rot. Bonds3

About 1-(3,5-difluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)methanamine

1-(3,5-difluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)methanamine (PubChem CID 105142071) has the molecular formula C13H17F2NS and a molecular weight of 257.35 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)methanamine.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)methanamine
PubChem CID105142071
Molecular FormulaC13H17F2NS
Molecular Weight257.35 g/mol
Exact Mass257.10
IUPAC Name1-(3,5-difluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)methanamine
SMILESCNC(c1cc(F)cc(F)c1)C1(C)CCCS1
InChIInChI=1S/C13H17F2NS/c1-13(4-3-5-17-13)12(16-2)9-6-10(14)8-11(15)7-9/h6-8,12,16H,3-5H2,1-2H3
InChIKeyPPOJCZNOHKKXIR-UHFFFAOYSA-N
XLogP3.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105170078
(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methanamine
CID 105169976
1-(furan-3-yl)-N-methyl-1-(2-methylthiolan-2-yl)methanamine
CID 105146736
N-methyl-1-(1-methylpyrazol-4-yl)-1-(2-methylthiolan-2-yl)methanamine
CID 105104615
(3-fluorophenyl)-(2-methylthiolan-2-yl)methanol
CID 105078411
2-(2,5-difluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)ethanamine
CID 105105246
[(3,4-dimethylphenyl)-(2-methylthiolan-2-yl)methyl]hydrazine
CID 105300299
[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]hydrazine
CID 105323190
(2,5-difluorophenyl)-(2-methylthiolan-2-yl)methanol
CID 105094902
[(2-methylthiolan-2-yl)-thiophen-3-ylmethyl]hydrazine
CID 105312067
1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-(2-methylthiolan-2-yl)methanamine
CID 105187005
2-(2-bromo-5-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanol
CID 105088454

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)methanamine?
The IUPAC name of 1-(3,5-difluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)methanamine (CID 105142071) is 1-(3,5-difluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)methanamine.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)methanamine?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)methanamine is CNC(c1cc(F)cc(F)c1)C1(C)CCCS1.
What is the InChIKey of 1-(3,5-difluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)methanamine?
The InChIKey is PPOJCZNOHKKXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NS/c1-13(4-3-5-17-13)12(16-2)9-6-10(14)8-11(15)7-9/h6-8,12,16H,3-5H2,1-2H3.
What are the key properties of 1-(3,5-difluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)methanamine?
1-(3,5-difluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)methanamine has a molecular weight of 257.35 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-N-methyl-1-(2-methylthiolan-2-yl)methanamine is sourced from PubChem (CID 105142071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).