(2,3-dichlorophenyl) 4-(trifluoromethyl)benzoate

C14H7Cl2F3O2 — CID 91726267

IUPAC(2,3-dichlorophenyl) 4-(trifluoromethyl)benzoate
SMILESO=C(Oc1cccc(Cl)c1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H7Cl2F3O2/c15-10-2-1-3-11(12(10)16)21-13(20)8-4-6-9(7-5-8)14(17,18)19/h1-7H
InChIKeyHLQWUAWXXUBMFT-UHFFFAOYSA-N
MW335.11 g/mol
LogP5.23
Rot. Bonds2

About (2,3-dichlorophenyl) 4-(trifluoromethyl)benzoate

(2,3-dichlorophenyl) 4-(trifluoromethyl)benzoate (PubChem CID 91726267) has the molecular formula C14H7Cl2F3O2 and a molecular weight of 335.11 g/mol. Its IUPAC name is (2,3-dichlorophenyl) 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2,3-dichlorophenyl) 4-(trifluoromethyl)benzoate
PubChem CID91726267
Molecular FormulaC14H7Cl2F3O2
Molecular Weight335.11 g/mol
Exact Mass333.98
IUPAC Name(2,3-dichlorophenyl) 4-(trifluoromethyl)benzoate
SMILESO=C(Oc1cccc(Cl)c1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H7Cl2F3O2/c15-10-2-1-3-11(12(10)16)21-13(20)8-4-6-9(7-5-8)14(17,18)19/h1-7H
InChIKeyHLQWUAWXXUBMFT-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.11
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dichlorophenyl) 4-ethylbenzoate
CID 91714670
(2,3-dichlorophenyl) 3,4-difluorobenzoate
CID 91717059
(2-chlorophenyl) 4-(2-phenylpropan-2-yl)benzoate
CID 22994708
(2,3-dichlorophenyl) 2,3-dichlorobenzoate
CID 68641846
(2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate
CID 91726269
(2-propan-2-yloxyphenyl) 4-(trifluoromethyl)benzoate
CID 599426
(2,3-dichlorophenyl) 2-fluorobenzoate
CID 91711756
(2,3-dichlorophenyl) 4-(morpholin-4-ylmethyl)benzoate
CID 9045977
(2-chlorophenyl) 4-bromobenzoate
CID 530842
3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91730781
[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55586250
amino 4-(trifluoromethyl)benzoate
CID 23201930

Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl) 4-(trifluoromethyl)benzoate?
The IUPAC name of (2,3-dichlorophenyl) 4-(trifluoromethyl)benzoate (CID 91726267) is (2,3-dichlorophenyl) 4-(trifluoromethyl)benzoate.
What is the SMILES notation for (2,3-dichlorophenyl) 4-(trifluoromethyl)benzoate?
The canonical SMILES for (2,3-dichlorophenyl) 4-(trifluoromethyl)benzoate is O=C(Oc1cccc(Cl)c1Cl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2,3-dichlorophenyl) 4-(trifluoromethyl)benzoate?
The InChIKey is HLQWUAWXXUBMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2F3O2/c15-10-2-1-3-11(12(10)16)21-13(20)8-4-6-9(7-5-8)14(17,18)19/h1-7H.
What are the key properties of (2,3-dichlorophenyl) 4-(trifluoromethyl)benzoate?
(2,3-dichlorophenyl) 4-(trifluoromethyl)benzoate has a molecular weight of 335.11 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl) 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 91726267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).