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

C13H7ClFNO4 — CID 8764407

IUPAC(2-fluorophenyl) 2-chloro-4-nitrobenzoate
SMILESO=C(Oc1ccccc1F)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H7ClFNO4/c14-10-7-8(16(18)19)5-6-9(10)13(17)20-12-4-2-1-3-11(12)15/h1-7H
InChIKeyBBRHDDHNILDIKS-UHFFFAOYSA-N
MW295.65 g/mol
LogP3.61
Rot. Bonds3

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

(2-fluorophenyl) 2-chloro-4-nitrobenzoate (PubChem CID 8764407) has the molecular formula C13H7ClFNO4 and a molecular weight of 295.65 g/mol. Its IUPAC name is (2-fluorophenyl) 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name(2-fluorophenyl) 2-chloro-4-nitrobenzoate
PubChem CID8764407
Molecular FormulaC13H7ClFNO4
Molecular Weight295.65 g/mol
Exact Mass295.00
IUPAC Name(2-fluorophenyl) 2-chloro-4-nitrobenzoate
SMILESO=C(Oc1ccccc1F)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H7ClFNO4/c14-10-7-8(16(18)19)5-6-9(10)13(17)20-12-4-2-1-3-11(12)15/h1-7H
InChIKeyBBRHDDHNILDIKS-UHFFFAOYSA-N
XLogP3.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.65
LogP ≤ 53.61
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

(4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 8868500
(3-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 7913748
(2-chloro-4-nitrophenyl) 2-(2-fluorophenoxy)acetate
CID 8881772
3-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid
CID 107186648
(4-cyanophenyl) 2-chloro-4-nitrobenzoate
CID 2394827
(3-acetylphenyl) 2-chloro-4-nitrobenzoate
CID 8840189
2-chloro-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide
CID 4827643
(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate
CID 2936140
cyclohexyl 2-chloro-4-nitrobenzoate
CID 52895046
(2-chloro-4-nitrophenyl) 3,5-difluorobenzoate
CID 8881570
[(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 2195552
benzamido 2-chloro-4-nitrobenzoate
CID 59855635

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 2-chloro-4-nitrobenzoate?
The IUPAC name of (2-fluorophenyl) 2-chloro-4-nitrobenzoate (CID 8764407) is (2-fluorophenyl) 2-chloro-4-nitrobenzoate.
What is the SMILES notation for (2-fluorophenyl) 2-chloro-4-nitrobenzoate?
The canonical SMILES for (2-fluorophenyl) 2-chloro-4-nitrobenzoate is O=C(Oc1ccccc1F)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2-fluorophenyl) 2-chloro-4-nitrobenzoate?
The InChIKey is BBRHDDHNILDIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNO4/c14-10-7-8(16(18)19)5-6-9(10)13(17)20-12-4-2-1-3-11(12)15/h1-7H.
What are the key properties of (2-fluorophenyl) 2-chloro-4-nitrobenzoate?
(2-fluorophenyl) 2-chloro-4-nitrobenzoate has a molecular weight of 295.65 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 8764407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).