(3,4-dimethylphenyl) 3-chloro-2-fluorobenzoate

C15H12ClFO2 — CID 91722737

IUPAC(3,4-dimethylphenyl) 3-chloro-2-fluorobenzoate
SMILESCc1ccc(OC(=O)c2cccc(Cl)c2F)cc1C
InChIInChI=1S/C15H12ClFO2/c1-9-6-7-11(8-10(9)2)19-15(18)12-4-3-5-13(16)14(12)17/h3-8H,1-2H3
InChIKeyMIQSRGQRVLONOV-UHFFFAOYSA-N
MW278.71 g/mol
LogP4.32
Rot. Bonds2

About (3,4-dimethylphenyl) 3-chloro-2-fluorobenzoate

(3,4-dimethylphenyl) 3-chloro-2-fluorobenzoate (PubChem CID 91722737) has the molecular formula C15H12ClFO2 and a molecular weight of 278.71 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 3-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 3-chloro-2-fluorobenzoate
PubChem CID91722737
Molecular FormulaC15H12ClFO2
Molecular Weight278.71 g/mol
Exact Mass278.05
IUPAC Name(3,4-dimethylphenyl) 3-chloro-2-fluorobenzoate
SMILESCc1ccc(OC(=O)c2cccc(Cl)c2F)cc1C
InChIInChI=1S/C15H12ClFO2/c1-9-6-7-11(8-10(9)2)19-15(18)12-4-3-5-13(16)14(12)17/h3-8H,1-2H3
InChIKeyMIQSRGQRVLONOV-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 3-chloro-2-fluorobenzoate?
The IUPAC name of (3,4-dimethylphenyl) 3-chloro-2-fluorobenzoate (CID 91722737) is (3,4-dimethylphenyl) 3-chloro-2-fluorobenzoate.
What is the SMILES notation for (3,4-dimethylphenyl) 3-chloro-2-fluorobenzoate?
The canonical SMILES for (3,4-dimethylphenyl) 3-chloro-2-fluorobenzoate is Cc1ccc(OC(=O)c2cccc(Cl)c2F)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 3-chloro-2-fluorobenzoate?
The InChIKey is MIQSRGQRVLONOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO2/c1-9-6-7-11(8-10(9)2)19-15(18)12-4-3-5-13(16)14(12)17/h3-8H,1-2H3.
What are the key properties of (3,4-dimethylphenyl) 3-chloro-2-fluorobenzoate?
(3,4-dimethylphenyl) 3-chloro-2-fluorobenzoate has a molecular weight of 278.71 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 3-chloro-2-fluorobenzoate is sourced from PubChem (CID 91722737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).