2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate

C12H12F4O2 — CID 91730592

IUPAC2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate
SMILESCC(C)COC(=O)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C12H12F4O2/c1-7(2)6-18-11(17)9-5-8(13)3-4-10(9)12(14,15)16/h3-5,7H,6H2,1-2H3
InChIKeyRSLDLLGADADOLD-UHFFFAOYSA-N
MW264.22 g/mol
LogP3.66
Rot. Bonds3

About 2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate

2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate (PubChem CID 91730592) has the molecular formula C12H12F4O2 and a molecular weight of 264.22 g/mol. Its IUPAC name is 2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate
PubChem CID91730592
Molecular FormulaC12H12F4O2
Molecular Weight264.22 g/mol
Exact Mass264.08
IUPAC Name2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate
SMILESCC(C)COC(=O)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C12H12F4O2/c1-7(2)6-18-11(17)9-5-8(13)3-4-10(9)12(14,15)16/h3-5,7H,6H2,1-2H3
InChIKeyRSLDLLGADADOLD-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylpropyl 2,5-difluorobenzoate
CID 74788614
2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate
CID 91698999
(2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate
CID 114249945
(4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate
CID 91730921
(3-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate
CID 91730871
2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730603
2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91719768
ethyl 5-iodo-2-(trifluoromethyl)benzoate
CID 129319225
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91693948
bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502142
octadecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739541

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate?
The IUPAC name of 2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate (CID 91730592) is 2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate?
The canonical SMILES for 2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate is CC(C)COC(=O)c1cc(F)ccc1C(F)(F)F.
What is the InChIKey of 2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate?
The InChIKey is RSLDLLGADADOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O2/c1-7(2)6-18-11(17)9-5-8(13)3-4-10(9)12(14,15)16/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate?
2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate has a molecular weight of 264.22 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 91730592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).