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

C13H18FNOS — CID 106496521

IUPAC1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(SCC2CCCO2)c(F)c1
InChIInChI=1S/C13H18FNOS/c1-15-8-10-4-5-13(12(14)7-10)17-9-11-3-2-6-16-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3
InChIKeyAIQZRXDECUUHJU-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.82
Rot. Bonds5

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

1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine (PubChem CID 106496521) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine
PubChem CID106496521
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(SCC2CCCO2)c(F)c1
InChIInChI=1S/C13H18FNOS/c1-15-8-10-4-5-13(12(14)7-10)17-9-11-3-2-6-16-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3
InChIKeyAIQZRXDECUUHJU-UHFFFAOYSA-N
XLogP2.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine
CID 106494705
(1R)-1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496639
N-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine
CID 66346845
N-[(4-fluoro-3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 24584032
N-[[5-fluoro-2-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine
CID 106496493
N-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106496601
5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline
CID 107260230
1-[4-(cyclopentylmethylsulfanyl)-3-methylphenyl]-N-methylmethanamine
CID 55240605
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43090303
N-ethyl-2,6-difluoro-4-(methylaminomethyl)-N-(oxolan-2-ylmethyl)aniline
CID 63076269
5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline
CID 106493994
N-methyl-1-[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methanamine
CID 82163765

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine (CID 106496521) is 1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine is CNCc1ccc(SCC2CCCO2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine?
The InChIKey is AIQZRXDECUUHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-15-8-10-4-5-13(12(14)7-10)17-9-11-3-2-6-16-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3.
What are the key properties of 1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine?
1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine has a molecular weight of 255.36 g/mol, XLogP of 2.82, 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-methylmethanamine is sourced from PubChem (CID 106496521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).