1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine

C13H17F2NS — CID 113352661

IUPAC1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
SMILESC=CCSCCNC(C)c1cccc(F)c1F
InChIInChI=1S/C13H17F2NS/c1-3-8-17-9-7-16-10(2)11-5-4-6-12(14)13(11)15/h3-6,10,16H,1,7-9H2,2H3
InChIKeyOKPYOSYMDUJZOF-UHFFFAOYSA-N
MW257.35 g/mol
LogP3.53
Rot. Bonds7

About 1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine

1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine (PubChem CID 113352661) has the molecular formula C13H17F2NS and a molecular weight of 257.35 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
PubChem CID113352661
Molecular FormulaC13H17F2NS
Molecular Weight257.35 g/mol
Exact Mass257.10
IUPAC Name1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
SMILESC=CCSCCNC(C)c1cccc(F)c1F
InChIInChI=1S/C13H17F2NS/c1-3-8-17-9-7-16-10(2)11-5-4-6-12(14)13(11)15/h3-6,10,16H,1,7-9H2,2H3
InChIKeyOKPYOSYMDUJZOF-UHFFFAOYSA-N
XLogP3.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 106425193
N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
CID 103924762
1-(3-fluorophenyl)-N-(2-prop-2-enylsulfanylethyl)propan-2-amine
CID 103901403
1-(4-chlorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 115889012
N-(2-prop-2-enylsulfanylethyl)-1-thiophen-2-ylethanamine
CID 115889063
1-(5-fluoro-2-pyridinyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 115889052
1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 115667995
N-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine
CID 115889029
N-[1-(2,3-difluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 103924760
1-(4-iodophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 106425830
1-(2,4-dimethoxyphenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 103901344
N-[1-(2,6-difluorophenyl)ethyl]but-3-en-1-amine
CID 115900114

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine?
The IUPAC name of 1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine (CID 113352661) is 1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine.
What is the SMILES notation for 1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine?
The canonical SMILES for 1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine is C=CCSCCNC(C)c1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine?
The InChIKey is OKPYOSYMDUJZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NS/c1-3-8-17-9-7-16-10(2)11-5-4-6-12(14)13(11)15/h3-6,10,16H,1,7-9H2,2H3.
What are the key properties of 1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine?
1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine has a molecular weight of 257.35 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine is sourced from PubChem (CID 113352661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).