fluoro 3-(2-methylpropyl)benzoate

C11H13FO2 — CID 176661814

IUPACfluoro 3-(2-methylpropyl)benzoate
SMILESCC(C)Cc1cccc(C(=O)OF)c1
InChIInChI=1S/C11H13FO2/c1-8(2)6-9-4-3-5-10(7-9)11(13)14-12/h3-5,7-8H,6H2,1-2H3
InChIKeySABKUCWGUNDIMX-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.93
Rot. Bonds3

About fluoro 3-(2-methylpropyl)benzoate

fluoro 3-(2-methylpropyl)benzoate (PubChem CID 176661814) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is fluoro 3-(2-methylpropyl)benzoate.

Molecular Properties

Compound Namefluoro 3-(2-methylpropyl)benzoate
PubChem CID176661814
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Namefluoro 3-(2-methylpropyl)benzoate
SMILESCC(C)Cc1cccc(C(=O)OF)c1
InChIInChI=1S/C11H13FO2/c1-8(2)6-9-4-3-5-10(7-9)11(13)14-12/h3-5,7-8H,6H2,1-2H3
InChIKeySABKUCWGUNDIMX-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylpropyl)benzamide
CID 23130390
(2,6-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanone
CID 116543370
N,N-dimethyl-3-(2-methylpropyl)benzamide
CID 59462491
2,2,3,3-tetrafluoro-1-[3-(2-methylpropyl)phenyl]propan-1-one
CID 114032586
3-methoxy-1-[3-(2-methylpropyl)phenyl]propan-1-one
CID 116543141
[3-(2-methylpropyl)phenyl]-(2,3,4-trifluorophenyl)methanone
CID 115812361
N,3-bis(2-methylpropyl)benzamide
CID 176945198
(E)-1-[3-(2-methylpropyl)phenyl]but-2-en-1-one
CID 103453516
2-(2-fluorophenyl)-1-[3-(2-methylpropyl)phenyl]ethanone
CID 116543144
[3-(2-methylpropyl)phenyl]-pyridin-4-ylmethanone
CID 116543089
1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone
CID 115812316
2-ethoxy-3-methyl-1-[3-(2-methylpropyl)phenyl]butan-1-one
CID 116708645

Frequently Asked Questions

What is the IUPAC name of fluoro 3-(2-methylpropyl)benzoate?
The IUPAC name of fluoro 3-(2-methylpropyl)benzoate (CID 176661814) is fluoro 3-(2-methylpropyl)benzoate.
What is the SMILES notation for fluoro 3-(2-methylpropyl)benzoate?
The canonical SMILES for fluoro 3-(2-methylpropyl)benzoate is CC(C)Cc1cccc(C(=O)OF)c1.
What is the InChIKey of fluoro 3-(2-methylpropyl)benzoate?
The InChIKey is SABKUCWGUNDIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c1-8(2)6-9-4-3-5-10(7-9)11(13)14-12/h3-5,7-8H,6H2,1-2H3.
What are the key properties of fluoro 3-(2-methylpropyl)benzoate?
fluoro 3-(2-methylpropyl)benzoate has a molecular weight of 196.22 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-(2-methylpropyl)benzoate is sourced from PubChem (CID 176661814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).