1-(2,4-difluorophenyl)-2-(thian-4-yl)ethanamine

C13H17F2NS — CID 105143676

IUPAC1-(2,4-difluorophenyl)-2-(thian-4-yl)ethanamine
SMILESNC(CC1CCSCC1)c1ccc(F)cc1F
InChIInChI=1S/C13H17F2NS/c14-10-1-2-11(12(15)8-10)13(16)7-9-3-5-17-6-4-9/h1-2,8-9,13H,3-7,16H2
InChIKeyIRWPTLKPGPZGMU-UHFFFAOYSA-N
MW257.35 g/mol
LogP3.50
Rot. Bonds3

About 1-(2,4-difluorophenyl)-2-(thian-4-yl)ethanamine

1-(2,4-difluorophenyl)-2-(thian-4-yl)ethanamine (PubChem CID 105143676) has the molecular formula C13H17F2NS and a molecular weight of 257.35 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-(thian-4-yl)ethanamine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-(thian-4-yl)ethanamine
PubChem CID105143676
Molecular FormulaC13H17F2NS
Molecular Weight257.35 g/mol
Exact Mass257.10
IUPAC Name1-(2,4-difluorophenyl)-2-(thian-4-yl)ethanamine
SMILESNC(CC1CCSCC1)c1ccc(F)cc1F
InChIInChI=1S/C13H17F2NS/c14-10-1-2-11(12(15)8-10)13(16)7-9-3-5-17-6-4-9/h1-2,8-9,13H,3-7,16H2
InChIKeyIRWPTLKPGPZGMU-UHFFFAOYSA-N
XLogP3.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluorophenyl)-2-(thian-4-yl)ethanamine
CID 105119564
4-[(1R)-1-amino-2-cyclopropylethyl]-3-fluorophenol;hydrochloride
CID 171199182
2-[(1S)-1-amino-2-cyclopropylethyl]-4-fluoroaniline
CID 130820768
(1S,2R)-2-amino-1-cyclopropyl-2-(2,4-difluorophenyl)ethanol
CID 171160265
1-(2-chloro-5-fluorophenyl)-3-(thian-4-yl)propan-2-amine
CID 102622980
1-(3,5-dimethylphenyl)-2-(thian-4-yl)ethanamine
CID 105096944
(1R)-2-cyclopropyl-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 171209096
(2R)-2-amino-2-(2,4-difluorophenyl)ethanol;hydrochloride
CID 67034313
2-(2,4-difluorophenyl)-1-(thiolan-3-yl)ethanamine
CID 105117558
1-(4-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanamine
CID 114905994
2-cyclopropyl-1-(2,3,4-trifluorophenyl)ethanamine
CID 79016147
(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine
CID 95009988

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-(thian-4-yl)ethanamine?
The IUPAC name of 1-(2,4-difluorophenyl)-2-(thian-4-yl)ethanamine (CID 105143676) is 1-(2,4-difluorophenyl)-2-(thian-4-yl)ethanamine.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-(thian-4-yl)ethanamine?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-(thian-4-yl)ethanamine is NC(CC1CCSCC1)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-(thian-4-yl)ethanamine?
The InChIKey is IRWPTLKPGPZGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NS/c14-10-1-2-11(12(15)8-10)13(16)7-9-3-5-17-6-4-9/h1-2,8-9,13H,3-7,16H2.
What are the key properties of 1-(2,4-difluorophenyl)-2-(thian-4-yl)ethanamine?
1-(2,4-difluorophenyl)-2-(thian-4-yl)ethanamine has a molecular weight of 257.35 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-(thian-4-yl)ethanamine is sourced from PubChem (CID 105143676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).