(3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate

C16H10F6O2 — CID 91737832

IUPAC(3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
SMILESCc1cccc(OC(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)c1
InChIInChI=1S/C16H10F6O2/c1-9-3-2-4-11(7-9)24-14(23)12-8-10(15(17,18)19)5-6-13(12)16(20,21)22/h2-8H,1H3
InChIKeyKMOKEJLRHGESTA-UHFFFAOYSA-N
MW348.24 g/mol
LogP5.25
Rot. Bonds2

About (3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate

(3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate (PubChem CID 91737832) has the molecular formula C16H10F6O2 and a molecular weight of 348.24 g/mol. Its IUPAC name is (3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
PubChem CID91737832
Molecular FormulaC16H10F6O2
Molecular Weight348.24 g/mol
Exact Mass348.06
IUPAC Name(3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
SMILESCc1cccc(OC(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)c1
InChIInChI=1S/C16H10F6O2/c1-9-3-2-4-11(7-9)24-14(23)12-8-10(15(17,18)19)5-6-13(12)16(20,21)22/h2-8H,1H3
InChIKeyKMOKEJLRHGESTA-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.24
LogP ≤ 55.25
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-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate
CID 91730871
[3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726272
(3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate
CID 532425
(4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737821
[3-(trifluoromethyl)phenyl] N-(3-methylphenyl)carbamate
CID 4246326
(3-methylphenyl) 5-methylthiophene-2-carboxylate
CID 129259656
1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one
CID 146009239
(3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 532724
(3-methylphenyl) 2-benzoylbenzoate
CID 102060854
(4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate
CID 91730921
(3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate
CID 91730444
icosyl 2,5-bis(trifluoromethyl)benzoate
CID 91737728

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate?
The IUPAC name of (3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate (CID 91737832) is (3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for (3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for (3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate is Cc1cccc(OC(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)c1.
What is the InChIKey of (3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate?
The InChIKey is KMOKEJLRHGESTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6O2/c1-9-3-2-4-11(7-9)24-14(23)12-8-10(15(17,18)19)5-6-13(12)16(20,21)22/h2-8H,1H3.
What are the key properties of (3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate?
(3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate has a molecular weight of 348.24 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 91737832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).