(4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate

C13H6BrClFNO4 — CID 8868500

IUPAC(4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate
SMILESO=C(Oc1ccc(Br)cc1F)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H6BrClFNO4/c14-7-1-4-12(11(16)5-7)21-13(18)9-3-2-8(17(19)20)6-10(9)15/h1-6H
InChIKeyKAFOCUFDRYEJCL-UHFFFAOYSA-N
MW374.55 g/mol
LogP4.37
Rot. Bonds3

About (4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate

(4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate (PubChem CID 8868500) has the molecular formula C13H6BrClFNO4 and a molecular weight of 374.55 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate
PubChem CID8868500
Molecular FormulaC13H6BrClFNO4
Molecular Weight374.55 g/mol
Exact Mass372.92
IUPAC Name(4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate
SMILESO=C(Oc1ccc(Br)cc1F)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H6BrClFNO4/c14-7-1-4-12(11(16)5-7)21-13(18)9-3-2-8(17(19)20)6-10(9)15/h1-6H
InChIKeyKAFOCUFDRYEJCL-UHFFFAOYSA-N
XLogP4.37
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.37
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 8764407
(3-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 7913748
[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2-chloro-4-nitrobenzoate
CID 1326367
(4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate
CID 16563059
2-(4-bromo-2-fluorophenoxy)-N-(2-chloro-5-nitrophenyl)acetamide
CID 2523110
(2-chloro-4-nitrophenyl) 3,5-difluorobenzoate
CID 8881570
2-(4-bromo-2-fluorophenoxy)-5-nitroaniline
CID 62508307
(4-cyanophenyl) 2-chloro-4-nitrobenzoate
CID 2394827
(2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate
CID 16960514
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616550
2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene
CID 5161397
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2466626

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate?
The IUPAC name of (4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate (CID 8868500) is (4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate?
The canonical SMILES for (4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate is O=C(Oc1ccc(Br)cc1F)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate?
The InChIKey is KAFOCUFDRYEJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClFNO4/c14-7-1-4-12(11(16)5-7)21-13(18)9-3-2-8(17(19)20)6-10(9)15/h1-6H.
What are the key properties of (4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate?
(4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate has a molecular weight of 374.55 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 8868500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).