N-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine

C13H18FN3O2S — CID 106325523

IUPACN-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine
SMILESO=[N+]([O-])c1ccc(CNCCN2CCSCC2)cc1F
InChIInChI=1S/C13H18FN3O2S/c14-12-9-11(1-2-13(12)17(18)19)10-15-3-4-16-5-7-20-8-6-16/h1-2,9,15H,3-8,10H2
InChIKeyOYVKOUYXKBBOIR-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.87
Rot. Bonds6

About N-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine

N-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine (PubChem CID 106325523) has the molecular formula C13H18FN3O2S and a molecular weight of 299.37 g/mol. Its IUPAC name is N-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine.

Molecular Properties

Compound NameN-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine
PubChem CID106325523
Molecular FormulaC13H18FN3O2S
Molecular Weight299.37 g/mol
Exact Mass299.11
IUPAC NameN-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine
SMILESO=[N+]([O-])c1ccc(CNCCN2CCSCC2)cc1F
InChIInChI=1S/C13H18FN3O2S/c14-12-9-11(1-2-13(12)17(18)19)10-15-3-4-16-5-7-20-8-6-16/h1-2,9,15H,3-8,10H2
InChIKeyOYVKOUYXKBBOIR-UHFFFAOYSA-N
XLogP1.87
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-4-iodo-2-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
CID 106326043
N-[(3-fluoro-4-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104745
4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
CID 106326087
N-[[3-(difluoromethyl)phenyl]methyl]-2-thiomorpholin-4-ylethanamine
CID 106324814
1-[aziridin-1-yl-[2-(3-fluoro-4-nitrophenyl)ethyl]phosphoryl]aziridine
CID 166057378
4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246711
1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 113492188
6-methyl-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-2-amine
CID 103764691
N-[(1-methylpyrrol-3-yl)methyl]-2-thiomorpholin-4-ylethanamine
CID 115867950
N-[(3-fluoro-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417180
2,6-dichloro-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]aniline
CID 83078219
4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol
CID 81130281

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine?
The IUPAC name of N-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine (CID 106325523) is N-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine.
What is the SMILES notation for N-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine?
The canonical SMILES for N-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine is O=[N+]([O-])c1ccc(CNCCN2CCSCC2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine?
The InChIKey is OYVKOUYXKBBOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2S/c14-12-9-11(1-2-13(12)17(18)19)10-15-3-4-16-5-7-20-8-6-16/h1-2,9,15H,3-8,10H2.
What are the key properties of N-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine?
N-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine has a molecular weight of 299.37 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine is sourced from PubChem (CID 106325523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).