2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine

C12H15ClFNS — CID 105133425

IUPAC2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine
SMILESNC(Cc1ccc(F)cc1Cl)C1CCSC1
InChIInChI=1S/C12H15ClFNS/c13-11-6-10(14)2-1-8(11)5-12(15)9-3-4-16-7-9/h1-2,6,9,12H,3-5,7,15H2
InChIKeySJXSRJZDUZZSIM-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.10
Rot. Bonds3

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

2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine (PubChem CID 105133425) has the molecular formula C12H15ClFNS and a molecular weight of 259.78 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine
PubChem CID105133425
Molecular FormulaC12H15ClFNS
Molecular Weight259.78 g/mol
Exact Mass259.06
IUPAC Name2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine
SMILESNC(Cc1ccc(F)cc1Cl)C1CCSC1
InChIInChI=1S/C12H15ClFNS/c13-11-6-10(14)2-1-8(11)5-12(15)9-3-4-16-7-9/h1-2,6,9,12H,3-5,7,15H2
InChIKeySJXSRJZDUZZSIM-UHFFFAOYSA-N
XLogP3.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-difluorophenyl)-1-(thiolan-3-yl)ethanamine
CID 105117558
2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 65425532
(2-chloro-5-fluorophenyl)-(thiolan-3-yl)methanamine
CID 105397355
2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 65020242
2-(2-chloro-4-fluorophenyl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanamine
CID 65403993
1-cyclopropyl-2-(2,4-dichlorophenyl)ethanamine
CID 62602404
2-(2-chloro-4-fluorophenyl)-1-(2-methylcyclopentyl)ethanamine
CID 107188247
1-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105133234
N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine
CID 115732355
1-cyclopropyl-2-(4-fluoro-2-methylphenyl)ethanamine
CID 114347649
1-(2-chloro-5-fluorophenyl)-3-(thian-4-yl)propan-2-amine
CID 102622980
[2-(2-bromo-4-fluorophenyl)-1-(thiolan-3-yl)ethyl]hydrazine
CID 105296758

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine (CID 105133425) is 2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine is NC(Cc1ccc(F)cc1Cl)C1CCSC1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine?
The InChIKey is SJXSRJZDUZZSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNS/c13-11-6-10(14)2-1-8(11)5-12(15)9-3-4-16-7-9/h1-2,6,9,12H,3-5,7,15H2.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine?
2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine has a molecular weight of 259.78 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine is sourced from PubChem (CID 105133425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).