(1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine

C13H13FN2O3 — CID 81399549

IUPAC(1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine
SMILESC[C@@H](NCc1ccc([N+](=O)[O-])c(F)c1)c1ccco1
InChIInChI=1S/C13H13FN2O3/c1-9(13-3-2-6-19-13)15-8-10-4-5-12(16(17)18)11(14)7-10/h2-7,9,15H,8H2,1H3/t9-/m1/s1
InChIKeyGPOPLMMKFLKOQT-SECBINFHSA-N
MW264.26 g/mol
LogP3.18
Rot. Bonds5

About (1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine

(1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine (PubChem CID 81399549) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is (1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine
PubChem CID81399549
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name(1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine
SMILESC[C@@H](NCc1ccc([N+](=O)[O-])c(F)c1)c1ccco1
InChIInChI=1S/C13H13FN2O3/c1-9(13-3-2-6-19-13)15-8-10-4-5-12(16(17)18)11(14)7-10/h2-7,9,15H,8H2,1H3/t9-/m1/s1
InChIKeyGPOPLMMKFLKOQT-SECBINFHSA-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

(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81437435
(1S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81402570
methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
CID 106700305
(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
CID 83194383
N-[(4-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 43178684
N-[(3,4-dibromophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 115692983
(1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine
CID 81401088
1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 113492188
(1S)-N-[(3,4-dichlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403339
(1R)-N-[(4-bromo-3-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 114076601
N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 113484088
2,5-difluoro-N-[1-(furan-2-yl)ethyl]-4-nitrobenzamide
CID 115766373

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine?
The IUPAC name of (1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine (CID 81399549) is (1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine.
What is the SMILES notation for (1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine?
The canonical SMILES for (1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine is C[C@@H](NCc1ccc([N+](=O)[O-])c(F)c1)c1ccco1.
What is the InChIKey of (1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine?
The InChIKey is GPOPLMMKFLKOQT-SECBINFHSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-9(13-3-2-6-19-13)15-8-10-4-5-12(16(17)18)11(14)7-10/h2-7,9,15H,8H2,1H3/t9-/m1/s1.
What are the key properties of (1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine?
(1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)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 (1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine is sourced from PubChem (CID 81399549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).