[(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate

C15H12FNO4 — CID 29434834

IUPAC[(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccccc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C15H12FNO4/c1-10(11-6-8-12(16)9-7-11)21-15(18)13-4-2-3-5-14(13)17(19)20/h2-10H,1H3/t10-/m0/s1
InChIKeyVZULFHHEPFPNIC-JTQLQIEISA-N
MW289.26 g/mol
LogP3.65
Rot. Bonds4

About [(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate

[(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate (PubChem CID 29434834) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate
PubChem CID29434834
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name[(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccccc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C15H12FNO4/c1-10(11-6-8-12(16)9-7-11)21-15(18)13-4-2-3-5-14(13)17(19)20/h2-10H,1H3/t10-/m0/s1
InChIKeyVZULFHHEPFPNIC-JTQLQIEISA-N
XLogP3.65
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 53.65
H-Bond Donors ≤ 50
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

[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30548786
[(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxybenzoate
CID 7890575
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148869
[(1R)-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 8603986
[(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate
CID 7866027
1-phenylethyl 3-fluoro-4-nitrobenzoate
CID 63840475
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30825015
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid
CID 167613597
[(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7857987
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382315

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate?
The IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate (CID 29434834) is [(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate is C[C@H](OC(=O)c1ccccc1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate?
The InChIKey is VZULFHHEPFPNIC-JTQLQIEISA-N. The full InChI is InChI=1S/C15H12FNO4/c1-10(11-6-8-12(16)9-7-11)21-15(18)13-4-2-3-5-14(13)17(19)20/h2-10H,1H3/t10-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate?
[(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate has a molecular weight of 289.26 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate is sourced from PubChem (CID 29434834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).