1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine

C16H17F2NOS — CID 64648679

IUPAC1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)c(CSc2cc(F)ccc2F)c1
InChIInChI=1S/C16H17F2NOS/c1-19-9-11-3-6-15(20-2)12(7-11)10-21-16-8-13(17)4-5-14(16)18/h3-8,19H,9-10H2,1-2H3
InChIKeyBTDDMCRHFBMVGX-UHFFFAOYSA-N
MW309.38 g/mol
LogP3.99
Rot. Bonds6

About 1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine

1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine (PubChem CID 64648679) has the molecular formula C16H17F2NOS and a molecular weight of 309.38 g/mol. Its IUPAC name is 1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine
PubChem CID64648679
Molecular FormulaC16H17F2NOS
Molecular Weight309.38 g/mol
Exact Mass309.10
IUPAC Name1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)c(CSc2cc(F)ccc2F)c1
InChIInChI=1S/C16H17F2NOS/c1-19-9-11-3-6-15(20-2)12(7-11)10-21-16-8-13(17)4-5-14(16)18/h3-8,19H,9-10H2,1-2H3
InChIKeyBTDDMCRHFBMVGX-UHFFFAOYSA-N
XLogP3.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanamine
CID 64649644
1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine
CID 64620569
N-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
CID 64621443
1-[3-[(5-fluoro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-methylmethanamine
CID 102981053
1-[3-[(2-methoxyphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 66347822
1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine
CID 64626408
4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79527710
1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 64620227
1-[4-methoxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]-N-methylmethanamine
CID 64627024
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79148966
3-fluoro-N-[[2-methoxy-5-(methylaminomethyl)phenyl]methyl]-N-methylaniline
CID 62019120
1-[4-(5-fluoro-2-methoxyphenyl)phenyl]-N-methylmethanamine
CID 54910277

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine (CID 64648679) is 1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine is CNCc1ccc(OC)c(CSc2cc(F)ccc2F)c1.
What is the InChIKey of 1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine?
The InChIKey is BTDDMCRHFBMVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NOS/c1-19-9-11-3-6-15(20-2)12(7-11)10-21-16-8-13(17)4-5-14(16)18/h3-8,19H,9-10H2,1-2H3.
What are the key properties of 1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine?
1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine has a molecular weight of 309.38 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine is sourced from PubChem (CID 64648679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).