(5,5-difluoro-3-methylpentyl) benzoate

C13H16F2O2 — CID 132601505

IUPAC(5,5-difluoro-3-methylpentyl) benzoate
SMILESCC(CCOC(=O)c1ccccc1)CC(F)F
InChIInChI=1S/C13H16F2O2/c1-10(9-12(14)15)7-8-17-13(16)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyDZNHKBFGNLHDNN-UHFFFAOYSA-N
MW242.27 g/mol
LogP3.52
Rot. Bonds6

About (5,5-difluoro-3-methylpentyl) benzoate

(5,5-difluoro-3-methylpentyl) benzoate (PubChem CID 132601505) has the molecular formula C13H16F2O2 and a molecular weight of 242.27 g/mol. Its IUPAC name is (5,5-difluoro-3-methylpentyl) benzoate.

Molecular Properties

Compound Name(5,5-difluoro-3-methylpentyl) benzoate
PubChem CID132601505
Molecular FormulaC13H16F2O2
Molecular Weight242.27 g/mol
Exact Mass242.11
IUPAC Name(5,5-difluoro-3-methylpentyl) benzoate
SMILESCC(CCOC(=O)c1ccccc1)CC(F)F
InChIInChI=1S/C13H16F2O2/c1-10(9-12(14)15)7-8-17-13(16)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyDZNHKBFGNLHDNN-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate
CID 23253601
3-benzamidobutyl benzoate
CID 151154190
3-propan-2-yloxypentyl benzoate
CID 174507788
4-methylheptyl benzoate
CID 163114376
bis(3-methylpentyl) benzene-1,3-dicarboxylate
CID 67161864
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
4-bromopentyl benzoate
CID 11288720
14-methylpentadecyl benzoate
CID 141181298
[(3S)-3-methylsulfonyloxybutyl] benzoate
CID 86674940
5-methyldecyl benzoate
CID 100952637
4-methoxypentyl benzoate
CID 177401647
2-benzoyloxyethyl benzoate;ethene
CID 67969171

Frequently Asked Questions

What is the IUPAC name of (5,5-difluoro-3-methylpentyl) benzoate?
The IUPAC name of (5,5-difluoro-3-methylpentyl) benzoate (CID 132601505) is (5,5-difluoro-3-methylpentyl) benzoate.
What is the SMILES notation for (5,5-difluoro-3-methylpentyl) benzoate?
The canonical SMILES for (5,5-difluoro-3-methylpentyl) benzoate is CC(CCOC(=O)c1ccccc1)CC(F)F.
What is the InChIKey of (5,5-difluoro-3-methylpentyl) benzoate?
The InChIKey is DZNHKBFGNLHDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-10(9-12(14)15)7-8-17-13(16)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3.
What are the key properties of (5,5-difluoro-3-methylpentyl) benzoate?
(5,5-difluoro-3-methylpentyl) benzoate has a molecular weight of 242.27 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-difluoro-3-methylpentyl) benzoate is sourced from PubChem (CID 132601505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).