(1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine

C13H13FN2O3 — CID 81348306

IUPAC(1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
SMILESC[C@H](NCc1ccc([N+](=O)[O-])o1)c1ccc(F)cc1
InChIInChI=1S/C13H13FN2O3/c1-9(10-2-4-11(14)5-3-10)15-8-12-6-7-13(19-12)16(17)18/h2-7,9,15H,8H2,1H3/t9-/m0/s1
InChIKeyMMUPNQKHIRIIMV-VIFPVBQESA-N
MW264.26 g/mol
LogP3.18
Rot. Bonds5

About (1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine

(1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine (PubChem CID 81348306) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
PubChem CID81348306
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name(1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
SMILESC[C@H](NCc1ccc([N+](=O)[O-])o1)c1ccc(F)cc1
InChIInChI=1S/C13H13FN2O3/c1-9(10-2-4-11(14)5-3-10)15-8-12-6-7-13(19-12)16(17)18/h2-7,9,15H,8H2,1H3/t9-/m0/s1
InChIKeyMMUPNQKHIRIIMV-VIFPVBQESA-N
XLogP3.18
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 53.18
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-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 54863069
1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 43767841
5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]furan-2-sulfonamide
CID 81351138
1-(2-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 43767868
5-[[1-(4-fluorophenyl)ethylamino]methyl]furan-2-carbonitrile
CID 115651492
1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 54952740
(1R)-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(4-fluorophenyl)ethanamine
CID 81350621
N-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 63793388
1-(4-fluorophenyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]ethanamine
CID 43180811
1-(4-chlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43782164
N-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine
CID 63012785
4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine
CID 63378653

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine (CID 81348306) is (1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine is C[C@H](NCc1ccc([N+](=O)[O-])o1)c1ccc(F)cc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine?
The InChIKey is MMUPNQKHIRIIMV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-9(10-2-4-11(14)5-3-10)15-8-12-6-7-13(19-12)16(17)18/h2-7,9,15H,8H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine?
(1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine has a molecular weight of 264.26 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 81348306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).