(3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine

C14H18F3NOS2 — CID 115387502

IUPAC(3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine
SMILESCCC1SCCSC1C(N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H18F3NOS2/c1-2-11-13(21-7-6-20-11)12(18)9-4-3-5-10(8-9)19-14(15,16)17/h3-5,8,11-13H,2,6-7,18H2,1H3
InChIKeyMNEBCTQYYSTDIU-UHFFFAOYSA-N
MW337.43 g/mol
LogP4.21
Rot. Bonds4

About (3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine

(3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine (PubChem CID 115387502) has the molecular formula C14H18F3NOS2 and a molecular weight of 337.43 g/mol. Its IUPAC name is (3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name(3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine
PubChem CID115387502
Molecular FormulaC14H18F3NOS2
Molecular Weight337.43 g/mol
Exact Mass337.08
IUPAC Name(3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine
SMILESCCC1SCCSC1C(N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H18F3NOS2/c1-2-11-13(21-7-6-20-11)12(18)9-4-3-5-10(8-9)19-14(15,16)17/h3-5,8,11-13H,2,6-7,18H2,1H3
InChIKeyMNEBCTQYYSTDIU-UHFFFAOYSA-N
XLogP4.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine
CID 113299656
(3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine
CID 107129073
(R)-cyclopropyl-[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171210195
(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanamine
CID 115387682
(3-ethyl-1,4-dithian-2-yl)-(4-methylphenyl)methanamine
CID 115387500
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
(1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 171210205
(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171229785
(1R)-2,2,2-trideuterio-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 156699931
(2,2-dimethylcyclohexyl)-[3-(trifluoromethoxy)phenyl]methanamine
CID 107188677
(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 171249830
1-[3-(trifluoromethoxy)phenyl]nonan-1-amine
CID 115854116

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of (3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine (CID 115387502) is (3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for (3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for (3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine is CCC1SCCSC1C(N)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is MNEBCTQYYSTDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NOS2/c1-2-11-13(21-7-6-20-11)12(18)9-4-3-5-10(8-9)19-14(15,16)17/h3-5,8,11-13H,2,6-7,18H2,1H3.
What are the key properties of (3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine?
(3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 337.43 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 115387502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).