pentadecan-2-yl 3-fluorobenzoate

C22H35FO2 — CID 579150

IUPACpentadecan-2-yl 3-fluorobenzoate
SMILESCCCCCCCCCCCCCC(C)OC(=O)c1cccc(F)c1
InChIInChI=1S/C22H35FO2/c1-3-4-5-6-7-8-9-10-11-12-13-15-19(2)25-22(24)20-16-14-17-21(23)18-20/h14,16-19H,3-13,15H2,1-2H3
InChIKeyHTQSKVNEFLRVPV-UHFFFAOYSA-N
MW350.52 g/mol
LogP7.07
Rot. Bonds14

About pentadecan-2-yl 3-fluorobenzoate

pentadecan-2-yl 3-fluorobenzoate (PubChem CID 579150) has the molecular formula C22H35FO2 and a molecular weight of 350.52 g/mol. Its IUPAC name is pentadecan-2-yl 3-fluorobenzoate.

Molecular Properties

Compound Namepentadecan-2-yl 3-fluorobenzoate
PubChem CID579150
Molecular FormulaC22H35FO2
Molecular Weight350.52 g/mol
Exact Mass350.26
IUPAC Namepentadecan-2-yl 3-fluorobenzoate
SMILESCCCCCCCCCCCCCC(C)OC(=O)c1cccc(F)c1
InChIInChI=1S/C22H35FO2/c1-3-4-5-6-7-8-9-10-11-12-13-15-19(2)25-22(24)20-16-14-17-21(23)18-20/h14,16-19H,3-13,15H2,1-2H3
InChIKeyHTQSKVNEFLRVPV-UHFFFAOYSA-N
XLogP7.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.52
LogP ≤ 57.07
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

bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
pentadecan-2-yl 3-methylbenzoate
CID 531573
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
CID 91724637
octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
CID 59288938
heptan-2-yl 4-fluoro-3-methylbenzoate
CID 122423278
heptadecyl 3-fluorobenzoate
CID 588123
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
[(2R)-octan-2-yl] 6-hydroxynaphthalene-2-carboxylate
CID 14438423

Frequently Asked Questions

What is the IUPAC name of pentadecan-2-yl 3-fluorobenzoate?
The IUPAC name of pentadecan-2-yl 3-fluorobenzoate (CID 579150) is pentadecan-2-yl 3-fluorobenzoate.
What is the SMILES notation for pentadecan-2-yl 3-fluorobenzoate?
The canonical SMILES for pentadecan-2-yl 3-fluorobenzoate is CCCCCCCCCCCCCC(C)OC(=O)c1cccc(F)c1.
What is the InChIKey of pentadecan-2-yl 3-fluorobenzoate?
The InChIKey is HTQSKVNEFLRVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FO2/c1-3-4-5-6-7-8-9-10-11-12-13-15-19(2)25-22(24)20-16-14-17-21(23)18-20/h14,16-19H,3-13,15H2,1-2H3.
What are the key properties of pentadecan-2-yl 3-fluorobenzoate?
pentadecan-2-yl 3-fluorobenzoate has a molecular weight of 350.52 g/mol, XLogP of 7.07, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-2-yl 3-fluorobenzoate is sourced from PubChem (CID 579150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).