(4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanamine

C13H17ClFNS2 — CID 115387570

IUPAC(4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanamine
SMILESCCC1SCCSC1C(N)c1ccc(Cl)cc1F
InChIInChI=1S/C13H17ClFNS2/c1-2-11-13(18-6-5-17-11)12(16)9-4-3-8(14)7-10(9)15/h3-4,7,11-13H,2,5-6,16H2,1H3
InChIKeyLZGBWYOPGDVOTA-UHFFFAOYSA-N
MW305.87 g/mol
LogP4.11
Rot. Bonds3

About (4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanamine

(4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanamine (PubChem CID 115387570) has the molecular formula C13H17ClFNS2 and a molecular weight of 305.87 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanamine.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanamine
PubChem CID115387570
Molecular FormulaC13H17ClFNS2
Molecular Weight305.87 g/mol
Exact Mass305.05
IUPAC Name(4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanamine
SMILESCCC1SCCSC1C(N)c1ccc(Cl)cc1F
InChIInChI=1S/C13H17ClFNS2/c1-2-11-13(18-6-5-17-11)12(16)9-4-3-8(14)7-10(9)15/h3-4,7,11-13H,2,5-6,16H2,1H3
InChIKeyLZGBWYOPGDVOTA-UHFFFAOYSA-N
XLogP4.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.87
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-ethyl-1,4-dithian-2-yl)-(4-fluoro-2-methylphenyl)methanamine
CID 113299684
(3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine
CID 107129073
[2-(5-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 103053681
(3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanamine
CID 102833588
(5-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine
CID 115387632
(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106881896
(3-ethyl-1,4-dithian-2-yl)-(4-methylphenyl)methanamine
CID 115387500
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine
CID 115387823
(3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine
CID 113299656
(1R)-1-(4-chloro-2-fluorophenyl)propan-1-amine
CID 58878078
1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 103395776
(3-ethyl-1,4-dithian-2-yl)-(3-methylthiophen-2-yl)methanamine
CID 115387497

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanamine?
The IUPAC name of (4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanamine (CID 115387570) is (4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanamine.
What is the SMILES notation for (4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanamine?
The canonical SMILES for (4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanamine is CCC1SCCSC1C(N)c1ccc(Cl)cc1F.
What is the InChIKey of (4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanamine?
The InChIKey is LZGBWYOPGDVOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNS2/c1-2-11-13(18-6-5-17-11)12(16)9-4-3-8(14)7-10(9)15/h3-4,7,11-13H,2,5-6,16H2,1H3.
What are the key properties of (4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanamine?
(4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanamine has a molecular weight of 305.87 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanamine is sourced from PubChem (CID 115387570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).