(1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine

C13H13FN2O2S — CID 81365843

IUPAC(1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
SMILESC[C@H](NCc1csc([N+](=O)[O-])c1)c1cccc(F)c1
InChIInChI=1S/C13H13FN2O2S/c1-9(11-3-2-4-12(14)6-11)15-7-10-5-13(16(17)18)19-8-10/h2-6,8-9,15H,7H2,1H3/t9-/m0/s1
InChIKeyAPRYQCSWHRCAHB-VIFPVBQESA-N
MW280.32 g/mol
LogP3.65
Rot. Bonds5

About (1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine

(1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine (PubChem CID 81365843) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is (1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
PubChem CID81365843
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name(1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
SMILESC[C@H](NCc1csc([N+](=O)[O-])c1)c1cccc(F)c1
InChIInChI=1S/C13H13FN2O2S/c1-9(11-3-2-4-12(14)6-11)15-7-10-5-13(16(17)18)19-8-10/h2-6,8-9,15H,7H2,1H3/t9-/m0/s1
InChIKeyAPRYQCSWHRCAHB-VIFPVBQESA-N
XLogP3.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
CID 43223840
N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 103350684
1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811027
1-(3-bromo-4-methoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60810883
N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine
CID 60810570
(1R)-1-(3-fluorophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 81352544
N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43462339
N-[(5-nitrothiophen-3-yl)methyl]pentan-2-amine
CID 60810715
1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 54921137
(1S)-N-[(3,4-difluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 28682654
1-cyclopropyl-N-[(5-nitrothiophen-3-yl)methyl]-1-phenylmethanamine
CID 60811025
(3R)-3-[(5-nitrothiophen-3-yl)methylamino]-3-phenylpropan-1-ol
CID 111449899

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine (CID 81365843) is (1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine is C[C@H](NCc1csc([N+](=O)[O-])c1)c1cccc(F)c1.
What is the InChIKey of (1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The InChIKey is APRYQCSWHRCAHB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-9(11-3-2-4-12(14)6-11)15-7-10-5-13(16(17)18)19-8-10/h2-6,8-9,15H,7H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
(1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine has a molecular weight of 280.32 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 81365843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).