1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine

C14H18F3NO2S — CID 115852209

IUPAC1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESCNC(c1ccc(C(F)(F)F)cc1)C1CCCCS1(=O)=O
InChIInChI=1S/C14H18F3NO2S/c1-18-13(12-4-2-3-9-21(12,19)20)10-5-7-11(8-6-10)14(15,16)17/h5-8,12-13,18H,2-4,9H2,1H3
InChIKeyLNMCNLSOLDGVMY-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.93
Rot. Bonds3

About 1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine

1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine (PubChem CID 115852209) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
PubChem CID115852209
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESCNC(c1ccc(C(F)(F)F)cc1)C1CCCCS1(=O)=O
InChIInChI=1S/C14H18F3NO2S/c1-18-13(12-4-2-3-9-21(12,19)20)10-5-7-11(8-6-10)14(15,16)17/h5-8,12-13,18H,2-4,9H2,1H3
InChIKeyLNMCNLSOLDGVMY-UHFFFAOYSA-N
XLogP2.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine
CID 104988457
1-(1,1-dioxothian-2-yl)-1-(4-fluoro-3,5-dimethylphenyl)-N-methylmethanamine
CID 104518931
1-(1,1-dioxothian-2-yl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 104518545
1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 107515345
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-(2,3-dimethylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 115850460
1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine
CID 115860039
N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518569
1-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
CID 115858133
1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine
CID 115853689
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 105398705

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine (CID 115852209) is 1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine is CNC(c1ccc(C(F)(F)F)cc1)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is LNMCNLSOLDGVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-18-13(12-4-2-3-9-21(12,19)20)10-5-7-11(8-6-10)14(15,16)17/h5-8,12-13,18H,2-4,9H2,1H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine?
1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 321.36 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 115852209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).