(1R)-N-ethoxy-1-(4-fluorophenyl)-2-nitroethanamine

C10H13FN2O3 — CID 102339553

IUPAC(1R)-N-ethoxy-1-(4-fluorophenyl)-2-nitroethanamine
SMILESCCON[C@@H](C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C10H13FN2O3/c1-2-16-12-10(7-13(14)15)8-3-5-9(11)6-4-8/h3-6,10,12H,2,7H2,1H3/t10-/m0/s1
InChIKeyRIJJCOISXQRCDL-JTQLQIEISA-N
MW228.22 g/mol
LogP1.68
Rot. Bonds6

About (1R)-N-ethoxy-1-(4-fluorophenyl)-2-nitroethanamine

(1R)-N-ethoxy-1-(4-fluorophenyl)-2-nitroethanamine (PubChem CID 102339553) has the molecular formula C10H13FN2O3 and a molecular weight of 228.22 g/mol. Its IUPAC name is (1R)-N-ethoxy-1-(4-fluorophenyl)-2-nitroethanamine.

Molecular Properties

Compound Name(1R)-N-ethoxy-1-(4-fluorophenyl)-2-nitroethanamine
PubChem CID102339553
Molecular FormulaC10H13FN2O3
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Name(1R)-N-ethoxy-1-(4-fluorophenyl)-2-nitroethanamine
SMILESCCON[C@@H](C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C10H13FN2O3/c1-2-16-12-10(7-13(14)15)8-3-5-9(11)6-4-8/h3-6,10,12H,2,7H2,1H3/t10-/m0/s1
InChIKeyRIJJCOISXQRCDL-JTQLQIEISA-N
XLogP1.68
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.68
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

ethyl N-[[1-(4-fluorophenyl)-2-nitroethyl]amino]carbamate
CID 70036255
N-[(1R)-1-(4-fluorophenyl)-2-nitroethyl]-4-methoxyaniline
CID 94706777
ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659
ethyl (3S)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563660
methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate
CID 101468424
methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate
CID 44604177
N-ethoxy-1-(3-fluorophenyl)propan-1-amine
CID 114871757
(3S)-3-(4-fluorophenyl)-4-nitrobutanal;sulfane
CID 159653102
N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline
CID 102291890
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 102501700

Frequently Asked Questions

What is the IUPAC name of (1R)-N-ethoxy-1-(4-fluorophenyl)-2-nitroethanamine?
The IUPAC name of (1R)-N-ethoxy-1-(4-fluorophenyl)-2-nitroethanamine (CID 102339553) is (1R)-N-ethoxy-1-(4-fluorophenyl)-2-nitroethanamine.
What is the SMILES notation for (1R)-N-ethoxy-1-(4-fluorophenyl)-2-nitroethanamine?
The canonical SMILES for (1R)-N-ethoxy-1-(4-fluorophenyl)-2-nitroethanamine is CCON[C@@H](C[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of (1R)-N-ethoxy-1-(4-fluorophenyl)-2-nitroethanamine?
The InChIKey is RIJJCOISXQRCDL-JTQLQIEISA-N. The full InChI is InChI=1S/C10H13FN2O3/c1-2-16-12-10(7-13(14)15)8-3-5-9(11)6-4-8/h3-6,10,12H,2,7H2,1H3/t10-/m0/s1.
What are the key properties of (1R)-N-ethoxy-1-(4-fluorophenyl)-2-nitroethanamine?
(1R)-N-ethoxy-1-(4-fluorophenyl)-2-nitroethanamine has a molecular weight of 228.22 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-ethoxy-1-(4-fluorophenyl)-2-nitroethanamine is sourced from PubChem (CID 102339553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).