(3-fluoro-2-methylpentyl) benzoate

C13H17FO2 — CID 90717890

IUPAC(3-fluoro-2-methylpentyl) benzoate
SMILESCCC(F)C(C)COC(=O)c1ccccc1
InChIInChI=1S/C13H17FO2/c1-3-12(14)10(2)9-16-13(15)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3
InChIKeyOTAFJDISDYDWDF-UHFFFAOYSA-N
MW224.28 g/mol
LogP3.23
Rot. Bonds5

About (3-fluoro-2-methylpentyl) benzoate

(3-fluoro-2-methylpentyl) benzoate (PubChem CID 90717890) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is (3-fluoro-2-methylpentyl) benzoate.

Molecular Properties

Compound Name(3-fluoro-2-methylpentyl) benzoate
PubChem CID90717890
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name(3-fluoro-2-methylpentyl) benzoate
SMILESCCC(F)C(C)COC(=O)c1ccccc1
InChIInChI=1S/C13H17FO2/c1-3-12(14)10(2)9-16-13(15)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3
InChIKeyOTAFJDISDYDWDF-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-2-phenylpropyl] benzoate
CID 101021839
2-(2-ethoxypropoxy)propyl benzoate
CID 155435285
(2-ethyl-4-methylpentyl) benzoate
CID 70180902
[4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate
CID 141064314
2-(methylideneamino)propyl benzoate
CID 175865411
[(2S)-2-(ethylamino)propyl] benzoate
CID 90069288
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
1-benzoyloxypropan-2-yl(trimethyl)azanium
CID 24833435
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
2-fluoro-3-methyl-1-phenylpentan-1-one
CID 10965397

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-methylpentyl) benzoate?
The IUPAC name of (3-fluoro-2-methylpentyl) benzoate (CID 90717890) is (3-fluoro-2-methylpentyl) benzoate.
What is the SMILES notation for (3-fluoro-2-methylpentyl) benzoate?
The canonical SMILES for (3-fluoro-2-methylpentyl) benzoate is CCC(F)C(C)COC(=O)c1ccccc1.
What is the InChIKey of (3-fluoro-2-methylpentyl) benzoate?
The InChIKey is OTAFJDISDYDWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-3-12(14)10(2)9-16-13(15)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3.
What are the key properties of (3-fluoro-2-methylpentyl) benzoate?
(3-fluoro-2-methylpentyl) benzoate has a molecular weight of 224.28 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-methylpentyl) benzoate is sourced from PubChem (CID 90717890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).