(3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine

C14H20FNS2 — CID 107129073

IUPAC(3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine
SMILESCCC1SCCSC1C(N)c1ccc(C)c(F)c1
InChIInChI=1S/C14H20FNS2/c1-3-12-14(18-7-6-17-12)13(16)10-5-4-9(2)11(15)8-10/h4-5,8,12-14H,3,6-7,16H2,1-2H3
InChIKeyFTIDXBUKIOQLJY-UHFFFAOYSA-N
MW285.45 g/mol
LogP3.76
Rot. Bonds3

About (3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine

(3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine (PubChem CID 107129073) has the molecular formula C14H20FNS2 and a molecular weight of 285.45 g/mol. Its IUPAC name is (3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine.

Molecular Properties

Compound Name(3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine
PubChem CID107129073
Molecular FormulaC14H20FNS2
Molecular Weight285.45 g/mol
Exact Mass285.10
IUPAC Name(3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine
SMILESCCC1SCCSC1C(N)c1ccc(C)c(F)c1
InChIInChI=1S/C14H20FNS2/c1-3-12-14(18-7-6-17-12)13(16)10-5-4-9(2)11(15)8-10/h4-5,8,12-14H,3,6-7,16H2,1-2H3
InChIKeyFTIDXBUKIOQLJY-UHFFFAOYSA-N
XLogP3.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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)-(4-fluoro-2-methylphenyl)methanamine
CID 113299684
(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106881896
(3-ethyl-1,4-dithian-2-yl)-(4-propylphenyl)methanamine
CID 115387540
(4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanamine
CID 115387570
(3-ethyl-1,4-dithian-2-yl)-(3-methylthiophen-2-yl)methanamine
CID 115387497
[1-(3-ethyl-1,4-dithian-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105259997
(3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanamine
CID 102833588
[(3-fluoro-4-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]hydrazine
CID 107130861
(3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol
CID 115386459
(2,2-dimethylcyclopropyl)-(3-fluoro-4-methylphenyl)methanamine
CID 107130024
[2-(5-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 103053681

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine?
The IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine (CID 107129073) is (3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine.
What is the SMILES notation for (3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine?
The canonical SMILES for (3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine is CCC1SCCSC1C(N)c1ccc(C)c(F)c1.
What is the InChIKey of (3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine?
The InChIKey is FTIDXBUKIOQLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNS2/c1-3-12-14(18-7-6-17-12)13(16)10-5-4-9(2)11(15)8-10/h4-5,8,12-14H,3,6-7,16H2,1-2H3.
What are the key properties of (3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine?
(3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine has a molecular weight of 285.45 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine is sourced from PubChem (CID 107129073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).