1-(3-bromo-2,6-difluorophenyl)-2-cyclopentylsulfanylethanamine

C13H16BrF2NS — CID 106942562

IUPAC1-(3-bromo-2,6-difluorophenyl)-2-cyclopentylsulfanylethanamine
SMILESNC(CSC1CCCC1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H16BrF2NS/c14-9-5-6-10(15)12(13(9)16)11(17)7-18-8-3-1-2-4-8/h5-6,8,11H,1-4,7,17H2
InChIKeyYLHHXWZHELQDCG-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.40
Rot. Bonds4

About 1-(3-bromo-2,6-difluorophenyl)-2-cyclopentylsulfanylethanamine

1-(3-bromo-2,6-difluorophenyl)-2-cyclopentylsulfanylethanamine (PubChem CID 106942562) has the molecular formula C13H16BrF2NS and a molecular weight of 336.25 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-2-cyclopentylsulfanylethanamine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-2-cyclopentylsulfanylethanamine
PubChem CID106942562
Molecular FormulaC13H16BrF2NS
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-2-cyclopentylsulfanylethanamine
SMILESNC(CSC1CCCC1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H16BrF2NS/c14-9-5-6-10(15)12(13(9)16)11(17)7-18-8-3-1-2-4-8/h5-6,8,11H,1-4,7,17H2
InChIKeyYLHHXWZHELQDCG-UHFFFAOYSA-N
XLogP4.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-2-cycloheptylethanamine
CID 106944608
1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine
CID 106762589
1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine
CID 106942551
2-cyclopentylsulfanyl-1-(2,5-difluorophenyl)ethanamine
CID 65139295
(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethanamine
CID 131561213
2-cyclopentylsulfanyl-1-(2-fluoro-5-methylphenyl)ethanamine
CID 65138658
(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
CID 171224706
(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313035
(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313666
1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine
CID 106944684
1-(4-bromo-2-fluorophenyl)-3-cyclopentylsulfanylpropan-2-amine
CID 65138710
(1R)-1-(3-bromo-2,6-difluorophenyl)-4-methylpentan-1-amine
CID 171205160

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-cyclopentylsulfanylethanamine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-cyclopentylsulfanylethanamine (CID 106942562) is 1-(3-bromo-2,6-difluorophenyl)-2-cyclopentylsulfanylethanamine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-2-cyclopentylsulfanylethanamine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-2-cyclopentylsulfanylethanamine is NC(CSC1CCCC1)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-2-cyclopentylsulfanylethanamine?
The InChIKey is YLHHXWZHELQDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NS/c14-9-5-6-10(15)12(13(9)16)11(17)7-18-8-3-1-2-4-8/h5-6,8,11H,1-4,7,17H2.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-2-cyclopentylsulfanylethanamine?
1-(3-bromo-2,6-difluorophenyl)-2-cyclopentylsulfanylethanamine has a molecular weight of 336.25 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-2-cyclopentylsulfanylethanamine is sourced from PubChem (CID 106942562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).