1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine

C14H20FNOS — CID 106494705

IUPAC1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(SCC2CCCO2)c(F)c1
InChIInChI=1S/C14H20FNOS/c1-10(16-2)11-5-6-14(13(15)8-11)18-9-12-4-3-7-17-12/h5-6,8,10,12,16H,3-4,7,9H2,1-2H3
InChIKeyHNGILVGYUZAHSK-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.38
Rot. Bonds5

About 1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine

1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine (PubChem CID 106494705) has the molecular formula C14H20FNOS and a molecular weight of 269.38 g/mol. Its IUPAC name is 1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine
PubChem CID106494705
Molecular FormulaC14H20FNOS
Molecular Weight269.38 g/mol
Exact Mass269.12
IUPAC Name1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(SCC2CCCO2)c(F)c1
InChIInChI=1S/C14H20FNOS/c1-10(16-2)11-5-6-14(13(15)8-11)18-9-12-4-3-7-17-12/h5-6,8,10,12,16H,3-4,7,9H2,1-2H3
InChIKeyHNGILVGYUZAHSK-UHFFFAOYSA-N
XLogP3.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496639
1-[3-fluoro-4-(oxolan-2-ylmethoxy)phenyl]-N-methylethanamine
CID 43285091
1-[4-(cyclopentylmethylsulfanyl)-3-fluorophenyl]-N-methylethanamine
CID 63119798
1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine
CID 106496521
1-[3-fluoro-4-(oxan-2-ylmethoxy)phenyl]-N-methylethanamine
CID 43285198
1-[3-methoxy-4-[2-(oxolan-2-yl)ethoxy]phenyl]-N-methylethanamine
CID 65159021
5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline
CID 107260230
5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline
CID 106493994
1-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(oxolan-2-yl)ethanamine
CID 62797333
N-[[5-fluoro-2-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine
CID 106496493
1-(3,4-difluorophenyl)-N-[2-(oxan-2-yl)ethyl]ethanamine
CID 103983538
(1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496669

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine (CID 106494705) is 1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine is CNC(C)c1ccc(SCC2CCCO2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine?
The InChIKey is HNGILVGYUZAHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNOS/c1-10(16-2)11-5-6-14(13(15)8-11)18-9-12-4-3-7-17-12/h5-6,8,10,12,16H,3-4,7,9H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine?
1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine has a molecular weight of 269.38 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 106494705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).