1-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine

C17H20FNOS — CID 60976045

IUPAC1-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
SMILESCOc1ccc(C(C)NCCSc2ccccc2)cc1F
InChIInChI=1S/C17H20FNOS/c1-13(14-8-9-17(20-2)16(18)12-14)19-10-11-21-15-6-4-3-5-7-15/h3-9,12-13,19H,10-11H2,1-2H3
InChIKeyVTHRFMJCSPXVRV-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.28
Rot. Bonds7

About 1-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine

1-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine (PubChem CID 60976045) has the molecular formula C17H20FNOS and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
PubChem CID60976045
Molecular FormulaC17H20FNOS
Molecular Weight305.42 g/mol
Exact Mass305.12
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
SMILESCOc1ccc(C(C)NCCSc2ccccc2)cc1F
InChIInChI=1S/C17H20FNOS/c1-13(14-8-9-17(20-2)16(18)12-14)19-10-11-21-15-6-4-3-5-7-15/h3-9,12-13,19H,10-11H2,1-2H3
InChIKeyVTHRFMJCSPXVRV-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 15808336
1-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 60697209
2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]ethanol
CID 29039036
(1S)-1-(4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 81370951
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721453
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 22327662
1-(3-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60976496
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60697208
(1S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-phenylethanamine
CID 81350523
N-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]ethyl]methanesulfonamide
CID 43208198
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-7-methyloctan-1-amine
CID 43100590
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43190042

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine (CID 60976045) is 1-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine is COc1ccc(C(C)NCCSc2ccccc2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine?
The InChIKey is VTHRFMJCSPXVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNOS/c1-13(14-8-9-17(20-2)16(18)12-14)19-10-11-21-15-6-4-3-5-7-15/h3-9,12-13,19H,10-11H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine?
1-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine has a molecular weight of 305.42 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine is sourced from PubChem (CID 60976045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).