1-[4-fluoro-2-(3-methoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;hydrochloride

C16H19ClFNOS — CID 3077635

IUPAC1-[4-fluoro-2-(3-methoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;hydrochloride
SMILESCOc1cccc(Sc2cc(F)ccc2CN(C)C)c1.Cl
InChIInChI=1S/C16H18FNOS.ClH/c1-18(2)11-12-7-8-13(17)9-16(12)20-15-6-4-5-14(10-15)19-3;/h4-10H,11H2,1-3H3;1H
InChIKeyUAUDDSAVSGCHEM-UHFFFAOYSA-N
MW327.85 g/mol
LogP4.47
Rot. Bonds5

About 1-[4-fluoro-2-(3-methoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;hydrochloride

1-[4-fluoro-2-(3-methoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;hydrochloride (PubChem CID 3077635) has the molecular formula C16H19ClFNOS and a molecular weight of 327.85 g/mol. Its IUPAC name is 1-[4-fluoro-2-(3-methoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[4-fluoro-2-(3-methoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;hydrochloride
PubChem CID3077635
Molecular FormulaC16H19ClFNOS
Molecular Weight327.85 g/mol
Exact Mass327.09
IUPAC Name1-[4-fluoro-2-(3-methoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;hydrochloride
SMILESCOc1cccc(Sc2cc(F)ccc2CN(C)C)c1.Cl
InChIInChI=1S/C16H18FNOS.ClH/c1-18(2)11-12-7-8-13(17)9-16(12)20-15-6-4-5-14(10-15)19-3;/h4-10H,11H2,1-3H3;1H
InChIKeyUAUDDSAVSGCHEM-UHFFFAOYSA-N
XLogP4.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.85
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzenemethanamine, N,N-dimethyl-2-((3-methoxyphenyl)thio)-, hydrochloride
CID 3080282
Benzenemethanamine, 2-((3,4-dimethoxyphenyl)thio)-N,N-dimethyl-, hydrochloride
CID 3080287
Benzenemethanamine, 2-((4-methoxyphenyl)thio)-N-methyl-, hydrochloride
CID 3080290
(5-fluoro-2-(4-(methylthio)phenoxy)phenyl)-N,N-dimethylmethanamine
CID 44593522
Pyrrolidine, 1-[[4-[(4-methoxyphenyl)thio]phenyl]methyl]-
CID 11771014
Phenol, 3-((2-((dipropylamino)methyl)phenyl)thio)-, hydrochloride
CID 3080340
Vubf 15468
CID 130963
Piperazine, 1-(7-methoxydibenzo(b,f)thiepin-10-yl)-4-methyl-
CID 3040124
Benzeneethanamine, 2-((2-methoxyphenyl)thio)-N,N,alpha-trimethyl-, hydrochloride
CID 3075834
Benzenemethanamine, 5-fluoro-2-((3-methoxyphenyl)thio)-N,N-dimethyl-, hydrochloride
CID 3077637
Benzenemethanamine, N,N-dimethyl-2-((2-methoxyphenyl)thio)-, hydrochloride
CID 3080281
Benzenemethanamine, N,N-dimethyl-2-((4-methoxyphenyl)thio)-, hydrochloride
CID 3080283

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(3-methoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;hydrochloride?
The IUPAC name of 1-[4-fluoro-2-(3-methoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;hydrochloride (CID 3077635) is 1-[4-fluoro-2-(3-methoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;hydrochloride.
What is the SMILES notation for 1-[4-fluoro-2-(3-methoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;hydrochloride?
The canonical SMILES for 1-[4-fluoro-2-(3-methoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;hydrochloride is COc1cccc(Sc2cc(F)ccc2CN(C)C)c1.Cl.
What is the InChIKey of 1-[4-fluoro-2-(3-methoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;hydrochloride?
The InChIKey is UAUDDSAVSGCHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS.ClH/c1-18(2)11-12-7-8-13(17)9-16(12)20-15-6-4-5-14(10-15)19-3;/h4-10H,11H2,1-3H3;1H.
What are the key properties of 1-[4-fluoro-2-(3-methoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;hydrochloride?
1-[4-fluoro-2-(3-methoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;hydrochloride has a molecular weight of 327.85 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(3-methoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;hydrochloride is sourced from PubChem (CID 3077635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).