[(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate

C15H12FNO4 — CID 7866027

IUPAC[(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C15H12FNO4/c1-10(11-5-7-13(16)8-6-11)21-15(18)12-3-2-4-14(9-12)17(19)20/h2-10H,1H3/t10-/m1/s1
InChIKeyPUYMIQUKXBACTI-SNVBAGLBSA-N
MW289.26 g/mol
LogP3.65
Rot. Bonds4

About [(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate

[(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate (PubChem CID 7866027) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is [(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate
PubChem CID7866027
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name[(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C15H12FNO4/c1-10(11-5-7-13(16)8-6-11)21-15(18)12-3-2-4-14(9-12)17(19)20/h2-10H,1H3/t10-/m1/s1
InChIKeyPUYMIQUKXBACTI-SNVBAGLBSA-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

[(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843387
2-chloro-2-(4-fluorophenyl)-1-(3-nitrophenyl)ethanone
CID 81242654
1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate
CID 18123561
1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate
CID 18092152
[(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate
CID 8998595
[(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate
CID 29434834
(3-fluorophenyl) 3-nitrobenzoate
CID 4812693
[4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate
CID 2713472
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7866133
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
[(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7857987
1-phenylethyl 3-fluoro-4-nitrobenzoate
CID 63840475

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate?
The IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate (CID 7866027) is [(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate.
What is the SMILES notation for [(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate?
The canonical SMILES for [(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate is C[C@@H](OC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of [(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate?
The InChIKey is PUYMIQUKXBACTI-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H12FNO4/c1-10(11-5-7-13(16)8-6-11)21-15(18)12-3-2-4-14(9-12)17(19)20/h2-10H,1H3/t10-/m1/s1.
What are the key properties of [(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate?
[(1R)-1-(4-fluorophenyl)ethyl] 3-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 [(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate is sourced from PubChem (CID 7866027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).