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

C13H7ClFNO4 — CID 7913748

IUPAC(3-fluorophenyl) 2-chloro-4-nitrobenzoate
SMILESO=C(Oc1cccc(F)c1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H7ClFNO4/c14-12-7-9(16(18)19)4-5-11(12)13(17)20-10-3-1-2-8(15)6-10/h1-7H
InChIKeyKQKSNZIDPKMUKS-UHFFFAOYSA-N
MW295.65 g/mol
LogP3.61
Rot. Bonds3

About (3-fluorophenyl) 2-chloro-4-nitrobenzoate

(3-fluorophenyl) 2-chloro-4-nitrobenzoate (PubChem CID 7913748) has the molecular formula C13H7ClFNO4 and a molecular weight of 295.65 g/mol. Its IUPAC name is (3-fluorophenyl) 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name(3-fluorophenyl) 2-chloro-4-nitrobenzoate
PubChem CID7913748
Molecular FormulaC13H7ClFNO4
Molecular Weight295.65 g/mol
Exact Mass295.00
IUPAC Name(3-fluorophenyl) 2-chloro-4-nitrobenzoate
SMILESO=C(Oc1cccc(F)c1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H7ClFNO4/c14-12-7-9(16(18)19)4-5-11(12)13(17)20-10-3-1-2-8(15)6-10/h1-7H
InChIKeyKQKSNZIDPKMUKS-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

(3-acetylphenyl) 2-chloro-4-nitrobenzoate
CID 8840189
(3-fluorophenyl) 3-nitrobenzoate
CID 4812693
(2-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 8764407
(4-cyanophenyl) 2-chloro-4-nitrobenzoate
CID 2394827
2-chloro-N'-(3-fluorobenzoyl)-4-nitrobenzohydrazide
CID 17386817
(4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 8868500
(3-nitrophenyl) 4-fluorobenzoate
CID 4812720
(3-fluorophenyl) 2-chloro-4-(dimethylcarbamoylamino)benzoate
CID 136516548
(6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate
CID 13176915
benzamido 2-chloro-4-nitrobenzoate
CID 59855635
[(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 2195552
(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43012370

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 2-chloro-4-nitrobenzoate?
The IUPAC name of (3-fluorophenyl) 2-chloro-4-nitrobenzoate (CID 7913748) is (3-fluorophenyl) 2-chloro-4-nitrobenzoate.
What is the SMILES notation for (3-fluorophenyl) 2-chloro-4-nitrobenzoate?
The canonical SMILES for (3-fluorophenyl) 2-chloro-4-nitrobenzoate is O=C(Oc1cccc(F)c1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (3-fluorophenyl) 2-chloro-4-nitrobenzoate?
The InChIKey is KQKSNZIDPKMUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNO4/c14-12-7-9(16(18)19)4-5-11(12)13(17)20-10-3-1-2-8(15)6-10/h1-7H.
What are the key properties of (3-fluorophenyl) 2-chloro-4-nitrobenzoate?
(3-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 (3-fluorophenyl) 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 7913748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).