(5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethyl)phenyl]methanamine

C14H18F3NS2 — CID 103345448

IUPAC(5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethyl)phenyl]methanamine
SMILESCC1SCC(C(N)c2ccccc2C(F)(F)F)SC1C
InChIInChI=1S/C14H18F3NS2/c1-8-9(2)20-12(7-19-8)13(18)10-5-3-4-6-11(10)14(15,16)17/h3-6,8-9,12-13H,7,18H2,1-2H3
InChIKeyUMKJNEYHNKXMQS-UHFFFAOYSA-N
MW321.43 g/mol
LogP4.33
Rot. Bonds2

About (5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethyl)phenyl]methanamine

(5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethyl)phenyl]methanamine (PubChem CID 103345448) has the molecular formula C14H18F3NS2 and a molecular weight of 321.43 g/mol. Its IUPAC name is (5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name(5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethyl)phenyl]methanamine
PubChem CID103345448
Molecular FormulaC14H18F3NS2
Molecular Weight321.43 g/mol
Exact Mass321.08
IUPAC Name(5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethyl)phenyl]methanamine
SMILESCC1SCC(C(N)c2ccccc2C(F)(F)F)SC1C
InChIInChI=1S/C14H18F3NS2/c1-8-9(2)20-12(7-19-8)13(18)10-5-3-4-6-11(10)14(15,16)17/h3-6,8-9,12-13H,7,18H2,1-2H3
InChIKeyUMKJNEYHNKXMQS-UHFFFAOYSA-N
XLogP4.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

thiolan-2-yl-[2-(trifluoromethyl)phenyl]methanamine
CID 80621510
cyclobutyl-[2-(trifluoromethyl)phenyl]methanamine
CID 64986967
(S)-cyclopentyl-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171226251
(R)-cyclohexyl-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171206677
[(5,6-dimethyl-1,4-dithian-2-yl)-(2-methoxyphenyl)methyl]hydrazine
CID 103347185
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethyl)phenyl]methanamine
CID 115997940
[(5,6-dimethyl-1,4-dithian-2-yl)-[3-(trifluoromethyl)phenyl]methyl]hydrazine
CID 103347136
2-(2,5-dimethylpiperidin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 107521572
(4-cyclobutylphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine
CID 103345465
1-(1,4-dithian-2-yl)-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine
CID 79966542
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 103346465
(1S,2S)-1-amino-1-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 131376163

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethyl)phenyl]methanamine (CID 103345448) is (5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for (5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for (5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethyl)phenyl]methanamine is CC1SCC(C(N)c2ccccc2C(F)(F)F)SC1C.
What is the InChIKey of (5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethyl)phenyl]methanamine?
The InChIKey is UMKJNEYHNKXMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NS2/c1-8-9(2)20-12(7-19-8)13(18)10-5-3-4-6-11(10)14(15,16)17/h3-6,8-9,12-13H,7,18H2,1-2H3.
What are the key properties of (5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethyl)phenyl]methanamine?
(5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethyl)phenyl]methanamine has a molecular weight of 321.43 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 103345448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).