[(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate

C15H11BrFNO4 — CID 9388117

IUPAC[(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Br)cc1F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11BrFNO4/c1-9(10-3-2-4-12(7-10)18(20)21)22-15(19)13-6-5-11(16)8-14(13)17/h2-9H,1H3/t9-/m0/s1
InChIKeyAQQVUQSWIZZDRT-VIFPVBQESA-N
MW368.16 g/mol
LogP4.41
Rot. Bonds4

About [(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate

[(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate (PubChem CID 9388117) has the molecular formula C15H11BrFNO4 and a molecular weight of 368.16 g/mol. Its IUPAC name is [(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate
PubChem CID9388117
Molecular FormulaC15H11BrFNO4
Molecular Weight368.16 g/mol
Exact Mass366.99
IUPAC Name[(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Br)cc1F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11BrFNO4/c1-9(10-3-2-4-12(7-10)18(20)21)22-15(19)13-6-5-11(16)8-14(13)17/h2-9H,1H3/t9-/m0/s1
InChIKeyAQQVUQSWIZZDRT-VIFPVBQESA-N
XLogP4.41
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.16
LogP ≤ 54.41
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

[(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate
CID 8942354
[(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 9382966
1-(3-nitrophenyl)ethyl 2-benzoylbenzoate
CID 18090731
[(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate
CID 8738363
1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate
CID 18092152
1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate
CID 18123561
[2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387832
[(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 2195552
[(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate
CID 7866027
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate
CID 9388036
[(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate
CID 8998595
(2R)-N-(4-bromo-2-fluorophenyl)-2-(3-nitrophenoxy)propanamide
CID 8956661

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate?
The IUPAC name of [(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate (CID 9388117) is [(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate.
What is the SMILES notation for [(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate?
The canonical SMILES for [(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate is C[C@H](OC(=O)c1ccc(Br)cc1F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate?
The InChIKey is AQQVUQSWIZZDRT-VIFPVBQESA-N. The full InChI is InChI=1S/C15H11BrFNO4/c1-9(10-3-2-4-12(7-10)18(20)21)22-15(19)13-6-5-11(16)8-14(13)17/h2-9H,1H3/t9-/m0/s1.
What are the key properties of [(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate?
[(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate has a molecular weight of 368.16 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 9388117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).