2-(3-chloro-2-fluorophenyl)-1-(thian-2-yl)ethanamine

C13H17ClFNS — CID 102857840

IUPAC2-(3-chloro-2-fluorophenyl)-1-(thian-2-yl)ethanamine
SMILESNC(Cc1cccc(Cl)c1F)C1CCCCS1
InChIInChI=1S/C13H17ClFNS/c14-10-5-3-4-9(13(10)15)8-11(16)12-6-1-2-7-17-12/h3-5,11-12H,1-2,6-8,16H2
InChIKeyMBNCTFKKWNFBTM-UHFFFAOYSA-N
MW273.80 g/mol
LogP3.63
Rot. Bonds3

About 2-(3-chloro-2-fluorophenyl)-1-(thian-2-yl)ethanamine

2-(3-chloro-2-fluorophenyl)-1-(thian-2-yl)ethanamine (PubChem CID 102857840) has the molecular formula C13H17ClFNS and a molecular weight of 273.80 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-1-(thian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-1-(thian-2-yl)ethanamine
PubChem CID102857840
Molecular FormulaC13H17ClFNS
Molecular Weight273.80 g/mol
Exact Mass273.08
IUPAC Name2-(3-chloro-2-fluorophenyl)-1-(thian-2-yl)ethanamine
SMILESNC(Cc1cccc(Cl)c1F)C1CCCCS1
InChIInChI=1S/C13H17ClFNS/c14-10-5-3-4-9(13(10)15)8-11(16)12-6-1-2-7-17-12/h3-5,11-12H,1-2,6-8,16H2
InChIKeyMBNCTFKKWNFBTM-UHFFFAOYSA-N
XLogP3.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.80
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-2-fluorophenyl)-N-methyl-1-(thian-2-yl)ethanamine
CID 102857841
2-(2-fluoro-3-methoxyphenyl)-1-(thiolan-2-yl)ethanamine
CID 104794195
2-(3-chloro-2-fluorophenyl)-1-(2-methylcyclopentyl)ethanamine
CID 107191652
2-(4-chlorophenyl)-1-(thian-2-yl)ethanamine
CID 80627768
2-(3,4-dichlorophenyl)-1-(thian-2-yl)ethanamine
CID 80627542
2-(2,3-dichlorophenyl)-1-(thian-2-yl)ethanol
CID 107308228
2-(2-bromo-4-fluorophenyl)-1-(thian-2-yl)ethanamine
CID 80626889
2-(2-bromophenyl)-1-(thiolan-2-yl)ethanamine
CID 80623175
2-(3-chloro-2-fluorophenyl)-1-(2,2-dimethylcyclopentyl)ethanamine
CID 107191661
1-(3-chloro-2-fluorophenyl)-3-cyclobutylpropan-2-amine
CID 82806050
2-(3-chloro-2-fluorophenyl)-1-(3,4-dimethylcyclohexyl)ethanamine
CID 82805344
2-(2-chloro-3-fluorophenyl)-1-(1,4-dithian-2-yl)ethanamine
CID 112653875

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-1-(thian-2-yl)ethanamine?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-1-(thian-2-yl)ethanamine (CID 102857840) is 2-(3-chloro-2-fluorophenyl)-1-(thian-2-yl)ethanamine.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-1-(thian-2-yl)ethanamine?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-1-(thian-2-yl)ethanamine is NC(Cc1cccc(Cl)c1F)C1CCCCS1.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-1-(thian-2-yl)ethanamine?
The InChIKey is MBNCTFKKWNFBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNS/c14-10-5-3-4-9(13(10)15)8-11(16)12-6-1-2-7-17-12/h3-5,11-12H,1-2,6-8,16H2.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-1-(thian-2-yl)ethanamine?
2-(3-chloro-2-fluorophenyl)-1-(thian-2-yl)ethanamine has a molecular weight of 273.80 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-1-(thian-2-yl)ethanamine is sourced from PubChem (CID 102857840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).