(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate

C16H13F3O2 — CID 91726333

IUPAC(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
SMILESCc1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C16H13F3O2/c1-10-3-8-14(9-11(10)2)21-15(20)12-4-6-13(7-5-12)16(17,18)19/h3-9H,1-2H3
InChIKeyLOQQMVSBHNFBQM-UHFFFAOYSA-N
MW294.27 g/mol
LogP4.54
Rot. Bonds2

About (3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate

(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate (PubChem CID 91726333) has the molecular formula C16H13F3O2 and a molecular weight of 294.27 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
PubChem CID91726333
Molecular FormulaC16H13F3O2
Molecular Weight294.27 g/mol
Exact Mass294.09
IUPAC Name(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
SMILESCc1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C16H13F3O2/c1-10-3-8-14(9-11(10)2)21-15(20)12-4-6-13(7-5-12)16(17,18)19/h3-9H,1-2H3
InChIKeyLOQQMVSBHNFBQM-UHFFFAOYSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 54.54
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

(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
CID 101231372
(3,4-dimethylphenyl) 4-chlorobenzoate;methane
CID 159732966
(2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate
CID 110494488
(3,4-dimethylphenyl) 4-acetamidobenzoate
CID 4010192
(3,4-dimethylphenyl) 4-methylsulfonylbenzoate
CID 2671374
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate
CID 143099401
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate?
The IUPAC name of (3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate (CID 91726333) is (3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate.
What is the SMILES notation for (3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate?
The canonical SMILES for (3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate is Cc1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate?
The InChIKey is LOQQMVSBHNFBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2/c1-10-3-8-14(9-11(10)2)21-15(20)12-4-6-13(7-5-12)16(17,18)19/h3-9H,1-2H3.
What are the key properties of (3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate?
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate has a molecular weight of 294.27 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 91726333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).