2-methylpropyl 2-chloro-4-(trifluoromethyl)benzoate

C12H12ClF3O2 — CID 18925976

IUPAC2-methylpropyl 2-chloro-4-(trifluoromethyl)benzoate
SMILESCC(C)COC(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H12ClF3O2/c1-7(2)6-18-11(17)9-4-3-8(5-10(9)13)12(14,15)16/h3-5,7H,6H2,1-2H3
InChIKeyQYRNHUQEODSVDD-UHFFFAOYSA-N
MW280.67 g/mol
LogP4.17
Rot. Bonds3

About 2-methylpropyl 2-chloro-4-(trifluoromethyl)benzoate

2-methylpropyl 2-chloro-4-(trifluoromethyl)benzoate (PubChem CID 18925976) has the molecular formula C12H12ClF3O2 and a molecular weight of 280.67 g/mol. Its IUPAC name is 2-methylpropyl 2-chloro-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-methylpropyl 2-chloro-4-(trifluoromethyl)benzoate
PubChem CID18925976
Molecular FormulaC12H12ClF3O2
Molecular Weight280.67 g/mol
Exact Mass280.05
IUPAC Name2-methylpropyl 2-chloro-4-(trifluoromethyl)benzoate
SMILESCC(C)COC(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H12ClF3O2/c1-7(2)6-18-11(17)9-4-3-8(5-10(9)13)12(14,15)16/h3-5,7H,6H2,1-2H3
InChIKeyQYRNHUQEODSVDD-UHFFFAOYSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-chloro-4-(trifluoromethyl)benzoate?
The IUPAC name of 2-methylpropyl 2-chloro-4-(trifluoromethyl)benzoate (CID 18925976) is 2-methylpropyl 2-chloro-4-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-methylpropyl 2-chloro-4-(trifluoromethyl)benzoate?
The canonical SMILES for 2-methylpropyl 2-chloro-4-(trifluoromethyl)benzoate is CC(C)COC(=O)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-methylpropyl 2-chloro-4-(trifluoromethyl)benzoate?
The InChIKey is QYRNHUQEODSVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O2/c1-7(2)6-18-11(17)9-4-3-8(5-10(9)13)12(14,15)16/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-methylpropyl 2-chloro-4-(trifluoromethyl)benzoate?
2-methylpropyl 2-chloro-4-(trifluoromethyl)benzoate has a molecular weight of 280.67 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-chloro-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 18925976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).