(1S)-1-(3,5-difluorophenyl)-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]ethanamine

C17H24F2N2OS — CID 97230641

IUPAC(1S)-1-(3,5-difluorophenyl)-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]ethanamine
SMILESC[C@H](NC[C@@]1(N2CCOCC2)CCSC1)c1cc(F)cc(F)c1
InChIInChI=1S/C17H24F2N2OS/c1-13(14-8-15(18)10-16(19)9-14)20-11-17(2-7-23-12-17)21-3-5-22-6-4-21/h8-10,13,20H,2-7,11-12H2,1H3/t13-,17-/m0/s1
InChIKeyBJBNVVKUOWYOEI-GUYCJALGSA-N
MW342.45 g/mol
LogP2.82
Rot. Bonds5

About (1S)-1-(3,5-difluorophenyl)-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]ethanamine

(1S)-1-(3,5-difluorophenyl)-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]ethanamine (PubChem CID 97230641) has the molecular formula C17H24F2N2OS and a molecular weight of 342.45 g/mol. Its IUPAC name is (1S)-1-(3,5-difluorophenyl)-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3,5-difluorophenyl)-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]ethanamine
PubChem CID97230641
Molecular FormulaC17H24F2N2OS
Molecular Weight342.45 g/mol
Exact Mass342.16
IUPAC Name(1S)-1-(3,5-difluorophenyl)-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]ethanamine
SMILESC[C@H](NC[C@@]1(N2CCOCC2)CCSC1)c1cc(F)cc(F)c1
InChIInChI=1S/C17H24F2N2OS/c1-13(14-8-15(18)10-16(19)9-14)20-11-17(2-7-23-12-17)21-3-5-22-6-4-21/h8-10,13,20H,2-7,11-12H2,1H3/t13-,17-/m0/s1
InChIKeyBJBNVVKUOWYOEI-GUYCJALGSA-N
XLogP2.82
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-1-(3,5-difluorophenyl)-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]ethanamine with MolForge

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Related Compounds

(1S)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-1-thiophen-3-ylethanamine
CID 97230647
4-bromo-2-[(1S)-1-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methylamino]ethyl]phenol
CID 97350588
4-bromo-2-[1-[(3-morpholin-4-ylthiolan-3-yl)methylamino]ethyl]phenol
CID 75454265
4,6-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]pyrimidin-2-amine
CID 78871065
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947889
2-amino-2-(4-methylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]acetamide;dihydrochloride
CID 120669899
1-[(1R)-1-(furan-2-yl)ethyl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
CID 94028637
5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile
CID 56786379
2,6-difluoro-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 94667443
3-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]butanamide;dihydrochloride
CID 119862806
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111233272
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111876329

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,5-difluorophenyl)-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-(3,5-difluorophenyl)-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]ethanamine (CID 97230641) is (1S)-1-(3,5-difluorophenyl)-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3,5-difluorophenyl)-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(3,5-difluorophenyl)-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]ethanamine is C[C@H](NC[C@@]1(N2CCOCC2)CCSC1)c1cc(F)cc(F)c1.
What is the InChIKey of (1S)-1-(3,5-difluorophenyl)-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]ethanamine?
The InChIKey is BJBNVVKUOWYOEI-GUYCJALGSA-N. The full InChI is InChI=1S/C17H24F2N2OS/c1-13(14-8-15(18)10-16(19)9-14)20-11-17(2-7-23-12-17)21-3-5-22-6-4-21/h8-10,13,20H,2-7,11-12H2,1H3/t13-,17-/m0/s1.
What are the key properties of (1S)-1-(3,5-difluorophenyl)-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]ethanamine?
(1S)-1-(3,5-difluorophenyl)-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]ethanamine has a molecular weight of 342.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,5-difluorophenyl)-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]ethanamine is sourced from PubChem (CID 97230641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).