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

C12H15ClFNS2 — CID 112653875

IUPAC2-(2-chloro-3-fluorophenyl)-1-(1,4-dithian-2-yl)ethanamine
SMILESNC(Cc1cccc(F)c1Cl)C1CSCCS1
InChIInChI=1S/C12H15ClFNS2/c13-12-8(2-1-3-9(12)14)6-10(15)11-7-16-4-5-17-11/h1-3,10-11H,4-7,15H2
InChIKeyGBHXTABAUVAJQV-UHFFFAOYSA-N
MW291.84 g/mol
LogP3.20
Rot. Bonds3

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

2-(2-chloro-3-fluorophenyl)-1-(1,4-dithian-2-yl)ethanamine (PubChem CID 112653875) has the molecular formula C12H15ClFNS2 and a molecular weight of 291.84 g/mol. Its IUPAC name is 2-(2-chloro-3-fluorophenyl)-1-(1,4-dithian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(2-chloro-3-fluorophenyl)-1-(1,4-dithian-2-yl)ethanamine
PubChem CID112653875
Molecular FormulaC12H15ClFNS2
Molecular Weight291.84 g/mol
Exact Mass291.03
IUPAC Name2-(2-chloro-3-fluorophenyl)-1-(1,4-dithian-2-yl)ethanamine
SMILESNC(Cc1cccc(F)c1Cl)C1CSCCS1
InChIInChI=1S/C12H15ClFNS2/c13-12-8(2-1-3-9(12)14)6-10(15)11-7-16-4-5-17-11/h1-3,10-11H,4-7,15H2
InChIKeyGBHXTABAUVAJQV-UHFFFAOYSA-N
XLogP3.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.84
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 104794151
2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanamine
CID 79971043
1-(1,4-dithian-2-yl)-2-(2-methoxyphenyl)ethanamine
CID 79971404
2-(2-chloro-3-fluorophenyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 105032540
2-(3-chloro-2-fluorophenyl)-1-(thian-2-yl)ethanamine
CID 102857840
1-(1,4-dithian-2-yl)-2-(3-methylphenyl)ethanamine
CID 79971754
1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine
CID 79971387
2-(2-chloro-3-fluorophenyl)-1-(2,4,5-trimethyloxolan-3-yl)ethanamine
CID 105032629
1-(1,4-dithian-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 79973094
2-(2,3-dichlorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanamine
CID 107309197
[2-(4-chloro-3-fluorophenyl)-1-(1,4-dithian-2-yl)ethyl]hydrazine
CID 107895212
1-amino-3-(2-chloro-3-fluorophenyl)propan-2-ol
CID 112653165

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-fluorophenyl)-1-(1,4-dithian-2-yl)ethanamine?
The IUPAC name of 2-(2-chloro-3-fluorophenyl)-1-(1,4-dithian-2-yl)ethanamine (CID 112653875) is 2-(2-chloro-3-fluorophenyl)-1-(1,4-dithian-2-yl)ethanamine.
What is the SMILES notation for 2-(2-chloro-3-fluorophenyl)-1-(1,4-dithian-2-yl)ethanamine?
The canonical SMILES for 2-(2-chloro-3-fluorophenyl)-1-(1,4-dithian-2-yl)ethanamine is NC(Cc1cccc(F)c1Cl)C1CSCCS1.
What is the InChIKey of 2-(2-chloro-3-fluorophenyl)-1-(1,4-dithian-2-yl)ethanamine?
The InChIKey is GBHXTABAUVAJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNS2/c13-12-8(2-1-3-9(12)14)6-10(15)11-7-16-4-5-17-11/h1-3,10-11H,4-7,15H2.
What are the key properties of 2-(2-chloro-3-fluorophenyl)-1-(1,4-dithian-2-yl)ethanamine?
2-(2-chloro-3-fluorophenyl)-1-(1,4-dithian-2-yl)ethanamine has a molecular weight of 291.84 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-fluorophenyl)-1-(1,4-dithian-2-yl)ethanamine is sourced from PubChem (CID 112653875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).