2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate

C13H14F4O2 — CID 91730603

IUPAC2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate
SMILESCC(C)(C)COC(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C13H14F4O2/c1-12(2,3)7-19-11(18)9-5-4-8(14)6-10(9)13(15,16)17/h4-6H,7H2,1-3H3
InChIKeyFYMAZHRUKGZZEQ-UHFFFAOYSA-N
MW278.25 g/mol
LogP4.05
Rot. Bonds2

About 2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate

2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate (PubChem CID 91730603) has the molecular formula C13H14F4O2 and a molecular weight of 278.25 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate
PubChem CID91730603
Molecular FormulaC13H14F4O2
Molecular Weight278.25 g/mol
Exact Mass278.09
IUPAC Name2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate
SMILESCC(C)(C)COC(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C13H14F4O2/c1-12(2,3)7-19-11(18)9-5-4-8(14)6-10(9)13(15,16)17/h4-6H,7H2,1-3H3
InChIKeyFYMAZHRUKGZZEQ-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethylpropyl 2,5-difluorobenzoate
CID 91716897
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-fluorobenzene-1,2-dicarboxylate
CID 69124983
2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91693948
tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate
CID 174629693
(2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730898
2,2,2-trifluoroethyl 2,4-difluorobenzoate
CID 22149746
2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 117115583
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146008829
3-(ethylcarbamoylamino)propyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 86800763
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 117108344
2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate
CID 91730592

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate?
The IUPAC name of 2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate (CID 91730603) is 2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for 2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate?
The canonical SMILES for 2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate is CC(C)(C)COC(=O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate?
The InChIKey is FYMAZHRUKGZZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O2/c1-12(2,3)7-19-11(18)9-5-4-8(14)6-10(9)13(15,16)17/h4-6H,7H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate?
2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate has a molecular weight of 278.25 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 91730603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).