1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine

C14H19F2NO2S — CID 107515345

IUPAC1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
SMILESCNC(c1ccc(C)c(F)c1F)C1CCCCS1(=O)=O
InChIInChI=1S/C14H19F2NO2S/c1-9-6-7-10(13(16)12(9)15)14(17-2)11-5-3-4-8-20(11,18)19/h6-7,11,14,17H,3-5,8H2,1-2H3
InChIKeyQWCVMFOWSGLDCT-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.50
Rot. Bonds3

About 1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine

1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine (PubChem CID 107515345) has the molecular formula C14H19F2NO2S and a molecular weight of 303.37 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
PubChem CID107515345
Molecular FormulaC14H19F2NO2S
Molecular Weight303.37 g/mol
Exact Mass303.11
IUPAC Name1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
SMILESCNC(c1ccc(C)c(F)c1F)C1CCCCS1(=O)=O
InChIInChI=1S/C14H19F2NO2S/c1-9-6-7-10(13(16)12(9)15)14(17-2)11-5-3-4-8-20(11,18)19/h6-7,11,14,17H,3-5,8H2,1-2H3
InChIKeyQWCVMFOWSGLDCT-UHFFFAOYSA-N
XLogP2.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothian-2-yl)-1-(4-fluoro-3,5-dimethylphenyl)-N-methylmethanamine
CID 104518931
1-(2,3-dimethylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 115850460
1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 115801368
1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine
CID 104518499
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 105398705
1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
CID 115852209
1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine
CID 115853689
1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine
CID 104988457
1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104545857
1-(2,5-dichloro-4-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104519095
1-(7-bromo-1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104519044
[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]hydrazine
CID 105291598

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine (CID 107515345) is 1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine is CNC(c1ccc(C)c(F)c1F)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine?
The InChIKey is QWCVMFOWSGLDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2S/c1-9-6-7-10(13(16)12(9)15)14(17-2)11-5-3-4-8-20(11,18)19/h6-7,11,14,17H,3-5,8H2,1-2H3.
What are the key properties of 1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine?
1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine has a molecular weight of 303.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine is sourced from PubChem (CID 107515345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).