methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate

C11H10F4O2 — CID 162444881

IUPACmethyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate
SMILESCOC(=O)c1ccc(CCC(F)(F)F)c(F)c1
InChIInChI=1S/C11H10F4O2/c1-17-10(16)8-3-2-7(9(12)6-8)4-5-11(13,14)15/h2-3,6H,4-5H2,1H3
InChIKeyAGTKHWGFIQGKKQ-UHFFFAOYSA-N
MW250.19 g/mol
LogP3.11
Rot. Bonds3

About methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate

methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate (PubChem CID 162444881) has the molecular formula C11H10F4O2 and a molecular weight of 250.19 g/mol. Its IUPAC name is methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate
PubChem CID162444881
Molecular FormulaC11H10F4O2
Molecular Weight250.19 g/mol
Exact Mass250.06
IUPAC Namemethyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate
SMILESCOC(=O)c1ccc(CCC(F)(F)F)c(F)c1
InChIInChI=1S/C11H10F4O2/c1-17-10(16)8-3-2-7(9(12)6-8)4-5-11(13,14)15/h2-3,6H,4-5H2,1H3
InChIKeyAGTKHWGFIQGKKQ-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 67485379
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methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate
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methyl 3-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 71089392
2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate
CID 144796029
methyl 4-ethyl-3-(trifluoromethoxy)benzoate
CID 59382476
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
methyl 3-fluoro-4-[[(1-methyltetrazol-5-yl)amino]methyl]benzoate
CID 167797945
methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
CID 63227606
methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate
CID 134584699
(2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium
CID 59847662

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate?
The IUPAC name of methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate (CID 162444881) is methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate.
What is the SMILES notation for methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate?
The canonical SMILES for methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate is COC(=O)c1ccc(CCC(F)(F)F)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate?
The InChIKey is AGTKHWGFIQGKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O2/c1-17-10(16)8-3-2-7(9(12)6-8)4-5-11(13,14)15/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate?
methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate has a molecular weight of 250.19 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate is sourced from PubChem (CID 162444881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).