2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine

C15H19F2NO2S — CID 169149410

IUPAC2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
SMILESC#CCCC(F)(F)Sc1cc(OC)c(CCN)cc1OC
InChIInChI=1S/C15H19F2NO2S/c1-4-5-7-15(16,17)21-14-10-12(19-2)11(6-8-18)9-13(14)20-3/h1,9-10H,5-8,18H2,2-3H3
InChIKeyIDHKLHRFSYGUFY-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.30
Rot. Bonds8

About 2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine

2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine (PubChem CID 169149410) has the molecular formula C15H19F2NO2S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
PubChem CID169149410
Molecular FormulaC15H19F2NO2S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
SMILESC#CCCC(F)(F)Sc1cc(OC)c(CCN)cc1OC
InChIInChI=1S/C15H19F2NO2S/c1-4-5-7-15(16,17)21-14-10-12(19-2)11(6-8-18)9-13(14)20-3/h1,9-10H,5-8,18H2,2-3H3
InChIKeyIDHKLHRFSYGUFY-UHFFFAOYSA-N
XLogP3.30
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine
CID 169149320
2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493482
2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine
CID 169149409
2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 12063258
2-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]ethanamine
CID 57498513
2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 162733833
2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534578
2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine
CID 169149363
2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylselanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534553
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307
2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride
CID 76967015
2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine
CID 12063256

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine?
The IUPAC name of 2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine (CID 169149410) is 2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine.
What is the SMILES notation for 2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine?
The canonical SMILES for 2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine is C#CCCC(F)(F)Sc1cc(OC)c(CCN)cc1OC.
What is the InChIKey of 2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine?
The InChIKey is IDHKLHRFSYGUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2S/c1-4-5-7-15(16,17)21-14-10-12(19-2)11(6-8-18)9-13(14)20-3/h1,9-10H,5-8,18H2,2-3H3.
What are the key properties of 2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine?
2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine has a molecular weight of 315.39 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine is sourced from PubChem (CID 169149410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).