(4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate

C16H9ClF6O2 — CID 91737821

IUPAC(4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
SMILESCc1cc(Cl)ccc1OC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C16H9ClF6O2/c1-8-6-10(17)3-5-13(8)25-14(24)11-7-9(15(18,19)20)2-4-12(11)16(21,22)23/h2-7H,1H3
InChIKeyPRRCJZVSHWUJFH-UHFFFAOYSA-N
MW382.69 g/mol
LogP5.91
Rot. Bonds2

About (4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate

(4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate (PubChem CID 91737821) has the molecular formula C16H9ClF6O2 and a molecular weight of 382.69 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
PubChem CID91737821
Molecular FormulaC16H9ClF6O2
Molecular Weight382.69 g/mol
Exact Mass382.02
IUPAC Name(4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
SMILESCc1cc(Cl)ccc1OC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C16H9ClF6O2/c1-8-6-10(17)3-5-13(8)25-14(24)11-7-9(15(18,19)20)2-4-12(11)16(21,22)23/h2-7H,1H3
InChIKeyPRRCJZVSHWUJFH-UHFFFAOYSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.69
LogP ≤ 55.91
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 (4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate?
The IUPAC name of (4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate (CID 91737821) is (4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for (4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate is Cc1cc(Cl)ccc1OC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of (4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate?
The InChIKey is PRRCJZVSHWUJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF6O2/c1-8-6-10(17)3-5-13(8)25-14(24)11-7-9(15(18,19)20)2-4-12(11)16(21,22)23/h2-7H,1H3.
What are the key properties of (4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate?
(4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate has a molecular weight of 382.69 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 91737821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).