1-phenylethyl 3-fluoro-4-nitrobenzoate

C15H12FNO4 — CID 63840475

IUPAC1-phenylethyl 3-fluoro-4-nitrobenzoate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])c(F)c1)c1ccccc1
InChIInChI=1S/C15H12FNO4/c1-10(11-5-3-2-4-6-11)21-15(18)12-7-8-14(17(19)20)13(16)9-12/h2-10H,1H3
InChIKeyLYAIYBRRCUUJPX-UHFFFAOYSA-N
MW289.26 g/mol
LogP3.65
Rot. Bonds4

About 1-phenylethyl 3-fluoro-4-nitrobenzoate

1-phenylethyl 3-fluoro-4-nitrobenzoate (PubChem CID 63840475) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is 1-phenylethyl 3-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Name1-phenylethyl 3-fluoro-4-nitrobenzoate
PubChem CID63840475
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name1-phenylethyl 3-fluoro-4-nitrobenzoate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])c(F)c1)c1ccccc1
InChIInChI=1S/C15H12FNO4/c1-10(11-5-3-2-4-6-11)21-15(18)12-7-8-14(17(19)20)13(16)9-12/h2-10H,1H3
InChIKeyLYAIYBRRCUUJPX-UHFFFAOYSA-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-phenylethyl] 5-chloro-2-nitrobenzoate
CID 8603986
pentan-2-yl 3-fluoro-4-nitrobenzoate
CID 113248861
1-[4-(difluoromethoxy)phenyl]ethyl 3-methyl-4-nitrobenzoate
CID 60589453
1-phenylethyl benzoate
CID 174857426
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
[(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate
CID 7866027
[(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate
CID 29434834
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
(2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate
CID 63118911
3-phenoxypropyl 3-fluoro-4-nitrobenzoate
CID 56506305
[(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7857987

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 3-fluoro-4-nitrobenzoate?
The IUPAC name of 1-phenylethyl 3-fluoro-4-nitrobenzoate (CID 63840475) is 1-phenylethyl 3-fluoro-4-nitrobenzoate.
What is the SMILES notation for 1-phenylethyl 3-fluoro-4-nitrobenzoate?
The canonical SMILES for 1-phenylethyl 3-fluoro-4-nitrobenzoate is CC(OC(=O)c1ccc([N+](=O)[O-])c(F)c1)c1ccccc1.
What is the InChIKey of 1-phenylethyl 3-fluoro-4-nitrobenzoate?
The InChIKey is LYAIYBRRCUUJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c1-10(11-5-3-2-4-6-11)21-15(18)12-7-8-14(17(19)20)13(16)9-12/h2-10H,1H3.
What are the key properties of 1-phenylethyl 3-fluoro-4-nitrobenzoate?
1-phenylethyl 3-fluoro-4-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 1-phenylethyl 3-fluoro-4-nitrobenzoate is sourced from PubChem (CID 63840475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).