N-[[3-fluoro-5-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]ethanamine

C14H20FNOS — CID 106534270

IUPACN-[[3-fluoro-5-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)cc(SCC2CCCO2)c1
InChIInChI=1S/C14H20FNOS/c1-2-16-9-11-6-12(15)8-14(7-11)18-10-13-4-3-5-17-13/h6-8,13,16H,2-5,9-10H2,1H3
InChIKeyFUUJMPGQZFVAOD-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.21
Rot. Bonds6

About N-[[3-fluoro-5-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]ethanamine

N-[[3-fluoro-5-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 106534270) has the molecular formula C14H20FNOS and a molecular weight of 269.38 g/mol. Its IUPAC name is N-[[3-fluoro-5-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-5-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]ethanamine
PubChem CID106534270
Molecular FormulaC14H20FNOS
Molecular Weight269.38 g/mol
Exact Mass269.12
IUPAC NameN-[[3-fluoro-5-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)cc(SCC2CCCO2)c1
InChIInChI=1S/C14H20FNOS/c1-2-16-9-11-6-12(15)8-14(7-11)18-10-13-4-3-5-17-13/h6-8,13,16H,2-5,9-10H2,1H3
InChIKeyFUUJMPGQZFVAOD-UHFFFAOYSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106496601
N-[[3-fluoro-5-(oxan-3-yloxy)phenyl]methyl]ethanamine
CID 107134560
N-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine
CID 106534100
N-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine
CID 66346845
N-[[3-fluoro-5-(4-fluorophenyl)sulfanylphenyl]methyl]ethanamine
CID 106533997
3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline
CID 106493960
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 61432117
N-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine
CID 79710773
1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine
CID 106496521
N-[[3-(oxan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66349440
3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid
CID 106496405
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 43214097

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-fluoro-5-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]ethanamine (CID 106534270) is N-[[3-fluoro-5-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-fluoro-5-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-fluoro-5-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]ethanamine is CCNCc1cc(F)cc(SCC2CCCO2)c1.
What is the InChIKey of N-[[3-fluoro-5-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is FUUJMPGQZFVAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNOS/c1-2-16-9-11-6-12(15)8-14(7-11)18-10-13-4-3-5-17-13/h6-8,13,16H,2-5,9-10H2,1H3.
What are the key properties of N-[[3-fluoro-5-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]ethanamine?
N-[[3-fluoro-5-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 269.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 106534270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).