pentadecan-3-yl 2,4-difluorobenzoate

C22H34F2O2 — CID 91717375

IUPACpentadecan-3-yl 2,4-difluorobenzoate
SMILESCCCCCCCCCCCCC(CC)OC(=O)c1ccc(F)cc1F
InChIInChI=1S/C22H34F2O2/c1-3-5-6-7-8-9-10-11-12-13-14-19(4-2)26-22(25)20-16-15-18(23)17-21(20)24/h15-17,19H,3-14H2,1-2H3
InChIKeySKNSARLXVUETPX-UHFFFAOYSA-N
MW368.51 g/mol
LogP7.21
Rot. Bonds14

About pentadecan-3-yl 2,4-difluorobenzoate

pentadecan-3-yl 2,4-difluorobenzoate (PubChem CID 91717375) has the molecular formula C22H34F2O2 and a molecular weight of 368.51 g/mol. Its IUPAC name is pentadecan-3-yl 2,4-difluorobenzoate.

Molecular Properties

Compound Namepentadecan-3-yl 2,4-difluorobenzoate
PubChem CID91717375
Molecular FormulaC22H34F2O2
Molecular Weight368.51 g/mol
Exact Mass368.25
IUPAC Namepentadecan-3-yl 2,4-difluorobenzoate
SMILESCCCCCCCCCCCCC(CC)OC(=O)c1ccc(F)cc1F
InChIInChI=1S/C22H34F2O2/c1-3-5-6-7-8-9-10-11-12-13-14-19(4-2)26-22(25)20-16-15-18(23)17-21(20)24/h15-17,19H,3-14H2,1-2H3
InChIKeySKNSARLXVUETPX-UHFFFAOYSA-N
XLogP7.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.51
LogP ≤ 57.21
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

tridecan-3-yl 2,4-difluorobenzoate
CID 91717391
tetradecan-3-yl 2,4-difluorobenzoate
CID 91717394
dodecan-5-yl 2,4-difluorobenzoate
CID 91717410
tetradecan-5-yl 2,4-difluorobenzoate
CID 91717500
dodecan-4-yl 2,4-difluorobenzoate
CID 91717409
dodecan-3-yl 2,5-difluorobenzoate
CID 91717408
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91731182
icosyl 2,4-difluorobenzoate
CID 91723271
[2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101116761
bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate
CID 69124711
3,4-bis(octan-3-yloxycarbonyl)benzoic acid
CID 137359169

Frequently Asked Questions

What is the IUPAC name of pentadecan-3-yl 2,4-difluorobenzoate?
The IUPAC name of pentadecan-3-yl 2,4-difluorobenzoate (CID 91717375) is pentadecan-3-yl 2,4-difluorobenzoate.
What is the SMILES notation for pentadecan-3-yl 2,4-difluorobenzoate?
The canonical SMILES for pentadecan-3-yl 2,4-difluorobenzoate is CCCCCCCCCCCCC(CC)OC(=O)c1ccc(F)cc1F.
What is the InChIKey of pentadecan-3-yl 2,4-difluorobenzoate?
The InChIKey is SKNSARLXVUETPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F2O2/c1-3-5-6-7-8-9-10-11-12-13-14-19(4-2)26-22(25)20-16-15-18(23)17-21(20)24/h15-17,19H,3-14H2,1-2H3.
What are the key properties of pentadecan-3-yl 2,4-difluorobenzoate?
pentadecan-3-yl 2,4-difluorobenzoate has a molecular weight of 368.51 g/mol, XLogP of 7.21, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-3-yl 2,4-difluorobenzoate is sourced from PubChem (CID 91717375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).