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

C16H17F2NOS — CID 64649644

IUPAC1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanamine
SMILESCOc1ccc(C(C)N)cc1CSc1cc(F)ccc1F
InChIInChI=1S/C16H17F2NOS/c1-10(19)11-3-6-15(20-2)12(7-11)9-21-16-8-13(17)4-5-14(16)18/h3-8,10H,9,19H2,1-2H3
InChIKeyPNCYIILWUDYGLF-UHFFFAOYSA-N
MW309.38 g/mol
LogP4.29
Rot. Bonds5

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

1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanamine (PubChem CID 64649644) 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]ethanamine.

Molecular Properties

Compound Name1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanamine
PubChem CID64649644
Molecular FormulaC16H17F2NOS
Molecular Weight309.38 g/mol
Exact Mass309.10
IUPAC Name1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanamine
SMILESCOc1ccc(C(C)N)cc1CSc1cc(F)ccc1F
InChIInChI=1S/C16H17F2NOS/c1-10(19)11-3-6-15(20-2)12(7-11)9-21-16-8-13(17)4-5-14(16)18/h3-8,10H,9,19H2,1-2H3
InChIKeyPNCYIILWUDYGLF-UHFFFAOYSA-N
XLogP4.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-methoxy-3-(methylsulfanylmethyl)phenyl]ethanamine
CID 64626883
1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine
CID 64648679
4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79527710
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79148966
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
(1R)-1-[4-(2,5-difluorophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 63370213
(1S)-1-[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]ethanamine
CID 78930423
1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene
CID 65325800
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79128352
1-[4-chloro-3-(5-fluoro-2-methoxyphenyl)phenyl]ethanamine
CID 82541770
N-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]-N-ethyl-2-methylpropan-1-amine
CID 60861216

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanamine?
The IUPAC name of 1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanamine (CID 64649644) is 1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanamine.
What is the SMILES notation for 1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanamine?
The canonical SMILES for 1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanamine is COc1ccc(C(C)N)cc1CSc1cc(F)ccc1F.
What is the InChIKey of 1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanamine?
The InChIKey is PNCYIILWUDYGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NOS/c1-10(19)11-3-6-15(20-2)12(7-11)9-21-16-8-13(17)4-5-14(16)18/h3-8,10H,9,19H2,1-2H3.
What are the key properties of 1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanamine?
1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanamine has a molecular weight of 309.38 g/mol, XLogP of 4.29, 5 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]ethanamine is sourced from PubChem (CID 64649644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).