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

C15H20FNOS — CID 106496493

IUPACN-[[5-fluoro-2-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESFc1ccc(SCC2CCCO2)c(CNC2CC2)c1
InChIInChI=1S/C15H20FNOS/c16-12-3-6-15(19-10-14-2-1-7-18-14)11(8-12)9-17-13-4-5-13/h3,6,8,13-14,17H,1-2,4-5,7,9-10H2
InChIKeyVTRRJGHDSXEEBZ-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.35
Rot. Bonds6

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

N-[[5-fluoro-2-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine (PubChem CID 106496493) has the molecular formula C15H20FNOS and a molecular weight of 281.40 g/mol. Its IUPAC name is N-[[5-fluoro-2-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine
PubChem CID106496493
Molecular FormulaC15H20FNOS
Molecular Weight281.40 g/mol
Exact Mass281.12
IUPAC NameN-[[5-fluoro-2-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESFc1ccc(SCC2CCCO2)c(CNC2CC2)c1
InChIInChI=1S/C15H20FNOS/c16-12-3-6-15(19-10-14-2-1-7-18-14)11(8-12)9-17-13-4-5-13/h3,6,8,13-14,17H,1-2,4-5,7,9-10H2
InChIKeyVTRRJGHDSXEEBZ-UHFFFAOYSA-N
XLogP3.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]sulfanylpropan-1-ol
CID 66126421
1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine
CID 106496521
N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine
CID 63807534
N-[[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine
CID 63807461
N-[2-(4-fluorophenyl)-3-(oxolan-2-yl)propyl]cyclopropanamine
CID 79437936
2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]oxolane
CID 112815253
1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine
CID 106494705
4-fluoro-2-(oxolan-2-ylmethyl)aniline
CID 105449109
(1R)-1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496639
[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanol
CID 106496659
N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 54893285
N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115967929

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-fluoro-2-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine (CID 106496493) is N-[[5-fluoro-2-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-fluoro-2-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-fluoro-2-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine is Fc1ccc(SCC2CCCO2)c(CNC2CC2)c1.
What is the InChIKey of N-[[5-fluoro-2-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine?
The InChIKey is VTRRJGHDSXEEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNOS/c16-12-3-6-15(19-10-14-2-1-7-18-14)11(8-12)9-17-13-4-5-13/h3,6,8,13-14,17H,1-2,4-5,7,9-10H2.
What are the key properties of N-[[5-fluoro-2-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine?
N-[[5-fluoro-2-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine has a molecular weight of 281.40 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 106496493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).