2-(2-chloro-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanamine

C14H19ClFNS2 — CID 103345372

IUPAC2-(2-chloro-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanamine
SMILESCC1SCC(C(N)Cc2ccc(F)cc2Cl)SC1C
InChIInChI=1S/C14H19ClFNS2/c1-8-9(2)19-14(7-18-8)13(17)5-10-3-4-11(16)6-12(10)15/h3-4,6,8-9,13-14H,5,7,17H2,1-2H3
InChIKeyHPKMTQYGIHRFHD-UHFFFAOYSA-N
MW319.90 g/mol
LogP3.97
Rot. Bonds3

About 2-(2-chloro-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanamine

2-(2-chloro-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanamine (PubChem CID 103345372) has the molecular formula C14H19ClFNS2 and a molecular weight of 319.90 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanamine
PubChem CID103345372
Molecular FormulaC14H19ClFNS2
Molecular Weight319.90 g/mol
Exact Mass319.06
IUPAC Name2-(2-chloro-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanamine
SMILESCC1SCC(C(N)Cc2ccc(F)cc2Cl)SC1C
InChIInChI=1S/C14H19ClFNS2/c1-8-9(2)19-14(7-18-8)13(17)5-10-3-4-11(16)6-12(10)15/h3-4,6,8-9,13-14H,5,7,17H2,1-2H3
InChIKeyHPKMTQYGIHRFHD-UHFFFAOYSA-N
XLogP3.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.90
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanamine
CID 103345688
2-(2-chloro-4-fluorophenyl)-1-(2-methylcyclopentyl)ethanamine
CID 107188247
2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 65425532
2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine
CID 105133425
2-(2-chloro-4-fluorophenyl)-1-(2-methyloxolan-3-yl)ethanamine
CID 115840656
1-(2-chloro-4-fluorophenyl)propan-2-amine
CID 62600100
2-(2-chloro-4-fluorophenyl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanamine
CID 65403993
(1R)-1-(5,6-dimethyl-1,4-dithian-2-yl)propan-1-amine
CID 103347015
2-(2-chloro-4-fluorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine
CID 80626521
1-(2-chloro-4-fluorophenyl)-3-(3,5-difluorophenyl)propan-2-amine
CID 62603337
2-(2-chloro-4-fluorophenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
CID 79965359
2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 65020242

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanamine?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanamine (CID 103345372) is 2-(2-chloro-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanamine.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanamine?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanamine is CC1SCC(C(N)Cc2ccc(F)cc2Cl)SC1C.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanamine?
The InChIKey is HPKMTQYGIHRFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNS2/c1-8-9(2)19-14(7-18-8)13(17)5-10-3-4-11(16)6-12(10)15/h3-4,6,8-9,13-14H,5,7,17H2,1-2H3.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanamine?
2-(2-chloro-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanamine has a molecular weight of 319.90 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanamine is sourced from PubChem (CID 103345372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).