1-(2,5-difluorophenyl)-2-pentylsulfanylethanamine

C13H19F2NS — CID 107763082

IUPAC1-(2,5-difluorophenyl)-2-pentylsulfanylethanamine
SMILESCCCCCSCC(N)c1cc(F)ccc1F
InChIInChI=1S/C13H19F2NS/c1-2-3-4-7-17-9-13(16)11-8-10(14)5-6-12(11)15/h5-6,8,13H,2-4,7,9,16H2,1H3
InChIKeyAWLRDCJFNNWQNJ-UHFFFAOYSA-N
MW259.36 g/mol
LogP3.89
Rot. Bonds7

About 1-(2,5-difluorophenyl)-2-pentylsulfanylethanamine

1-(2,5-difluorophenyl)-2-pentylsulfanylethanamine (PubChem CID 107763082) has the molecular formula C13H19F2NS and a molecular weight of 259.36 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-2-pentylsulfanylethanamine.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-2-pentylsulfanylethanamine
PubChem CID107763082
Molecular FormulaC13H19F2NS
Molecular Weight259.36 g/mol
Exact Mass259.12
IUPAC Name1-(2,5-difluorophenyl)-2-pentylsulfanylethanamine
SMILESCCCCCSCC(N)c1cc(F)ccc1F
InChIInChI=1S/C13H19F2NS/c1-2-3-4-7-17-9-13(16)11-8-10(14)5-6-12(11)15/h5-6,8,13H,2-4,7,9,16H2,1H3
InChIKeyAWLRDCJFNNWQNJ-UHFFFAOYSA-N
XLogP3.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanylpropan-1-ol
CID 107525347
2-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanylethanol
CID 107524370
2-[2-(diethylamino)ethylsulfanyl]-1-(2,5-difluorophenyl)ethanamine
CID 107525314
2-butylsulfonyl-1-(2,5-difluorophenyl)ethanamine
CID 82359942
2-pentylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 107763171
1-(2-chloro-5-fluorophenyl)-2-ethylsulfanylethanamine
CID 105395000
(1R)-1-(2,5-difluorophenyl)butane-1,4-diamine
CID 171204237
4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride
CID 19996202
2-[(2-chlorophenyl)methylsulfanyl]-1-(2,5-difluorophenyl)ethanamine
CID 107525556
1-(2,5-difluorophenyl)-3-ethylpentan-1-amine
CID 82922237
(1R)-1-(5-chloro-2-fluorophenyl)hexan-1-amine
CID 171202085
1-(2,5-difluorophenyl)-3-methylbutane-1,3-diamine
CID 116933552

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-2-pentylsulfanylethanamine?
The IUPAC name of 1-(2,5-difluorophenyl)-2-pentylsulfanylethanamine (CID 107763082) is 1-(2,5-difluorophenyl)-2-pentylsulfanylethanamine.
What is the SMILES notation for 1-(2,5-difluorophenyl)-2-pentylsulfanylethanamine?
The canonical SMILES for 1-(2,5-difluorophenyl)-2-pentylsulfanylethanamine is CCCCCSCC(N)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-2-pentylsulfanylethanamine?
The InChIKey is AWLRDCJFNNWQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NS/c1-2-3-4-7-17-9-13(16)11-8-10(14)5-6-12(11)15/h5-6,8,13H,2-4,7,9,16H2,1H3.
What are the key properties of 1-(2,5-difluorophenyl)-2-pentylsulfanylethanamine?
1-(2,5-difluorophenyl)-2-pentylsulfanylethanamine has a molecular weight of 259.36 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-2-pentylsulfanylethanamine is sourced from PubChem (CID 107763082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).