octyl 2-fluoro-6-(trifluoromethyl)benzoate

C16H20F4O2 — CID 91730635

IUPACoctyl 2-fluoro-6-(trifluoromethyl)benzoate
SMILESCCCCCCCCOC(=O)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C16H20F4O2/c1-2-3-4-5-6-7-11-22-15(21)14-12(16(18,19)20)9-8-10-13(14)17/h8-10H,2-7,11H2,1H3
InChIKeySSJYBFJKRUXJSU-UHFFFAOYSA-N
MW320.33 g/mol
LogP5.36
Rot. Bonds8

About octyl 2-fluoro-6-(trifluoromethyl)benzoate

octyl 2-fluoro-6-(trifluoromethyl)benzoate (PubChem CID 91730635) has the molecular formula C16H20F4O2 and a molecular weight of 320.33 g/mol. Its IUPAC name is octyl 2-fluoro-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameoctyl 2-fluoro-6-(trifluoromethyl)benzoate
PubChem CID91730635
Molecular FormulaC16H20F4O2
Molecular Weight320.33 g/mol
Exact Mass320.14
IUPAC Nameoctyl 2-fluoro-6-(trifluoromethyl)benzoate
SMILESCCCCCCCCOC(=O)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C16H20F4O2/c1-2-3-4-5-6-7-11-22-15(21)14-12(16(18,19)20)9-8-10-13(14)17/h8-10H,2-7,11H2,1H3
InChIKeySSJYBFJKRUXJSU-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.33
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222
octadecyl 2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739573
pentadecan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730713
heptyl 2,3-bis(trifluoromethyl)benzoate
CID 139714224
decyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731474
4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate
CID 91726947
4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate
CID 91738377
hexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839705
5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate
CID 91726971
pentadecyl 2,6-difluoro-3-methylbenzoate
CID 91726351
tridecyl 2,6-difluoro-3-methylbenzoate
CID 91726349
pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate
CID 18513815

Frequently Asked Questions

What is the IUPAC name of octyl 2-fluoro-6-(trifluoromethyl)benzoate?
The IUPAC name of octyl 2-fluoro-6-(trifluoromethyl)benzoate (CID 91730635) is octyl 2-fluoro-6-(trifluoromethyl)benzoate.
What is the SMILES notation for octyl 2-fluoro-6-(trifluoromethyl)benzoate?
The canonical SMILES for octyl 2-fluoro-6-(trifluoromethyl)benzoate is CCCCCCCCOC(=O)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of octyl 2-fluoro-6-(trifluoromethyl)benzoate?
The InChIKey is SSJYBFJKRUXJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4O2/c1-2-3-4-5-6-7-11-22-15(21)14-12(16(18,19)20)9-8-10-13(14)17/h8-10H,2-7,11H2,1H3.
What are the key properties of octyl 2-fluoro-6-(trifluoromethyl)benzoate?
octyl 2-fluoro-6-(trifluoromethyl)benzoate has a molecular weight of 320.33 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-fluoro-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 91730635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).