tetradecan-3-yl 2,4-difluorobenzoate

C21H32F2O2 — CID 91717394

IUPACtetradecan-3-yl 2,4-difluorobenzoate
SMILESCCCCCCCCCCCC(CC)OC(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H32F2O2/c1-3-5-6-7-8-9-10-11-12-13-18(4-2)25-21(24)19-15-14-17(22)16-20(19)23/h14-16,18H,3-13H2,1-2H3
InChIKeyRNUDQGRHTSIVHK-UHFFFAOYSA-N
MW354.48 g/mol
LogP6.82
Rot. Bonds13

About tetradecan-3-yl 2,4-difluorobenzoate

tetradecan-3-yl 2,4-difluorobenzoate (PubChem CID 91717394) has the molecular formula C21H32F2O2 and a molecular weight of 354.48 g/mol. Its IUPAC name is tetradecan-3-yl 2,4-difluorobenzoate.

Molecular Properties

Compound Nametetradecan-3-yl 2,4-difluorobenzoate
PubChem CID91717394
Molecular FormulaC21H32F2O2
Molecular Weight354.48 g/mol
Exact Mass354.24
IUPAC Nametetradecan-3-yl 2,4-difluorobenzoate
SMILESCCCCCCCCCCCC(CC)OC(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H32F2O2/c1-3-5-6-7-8-9-10-11-12-13-18(4-2)25-21(24)19-15-14-17(22)16-20(19)23/h14-16,18H,3-13H2,1-2H3
InChIKeyRNUDQGRHTSIVHK-UHFFFAOYSA-N
XLogP6.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 56.82
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
pentadecan-3-yl 2,4-difluorobenzoate
CID 91717375
tetradecan-5-yl 2,4-difluorobenzoate
CID 91717500
dodecan-5-yl 2,4-difluorobenzoate
CID 91717410
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 tetradecan-3-yl 2,4-difluorobenzoate?
The IUPAC name of tetradecan-3-yl 2,4-difluorobenzoate (CID 91717394) is tetradecan-3-yl 2,4-difluorobenzoate.
What is the SMILES notation for tetradecan-3-yl 2,4-difluorobenzoate?
The canonical SMILES for tetradecan-3-yl 2,4-difluorobenzoate is CCCCCCCCCCCC(CC)OC(=O)c1ccc(F)cc1F.
What is the InChIKey of tetradecan-3-yl 2,4-difluorobenzoate?
The InChIKey is RNUDQGRHTSIVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2O2/c1-3-5-6-7-8-9-10-11-12-13-18(4-2)25-21(24)19-15-14-17(22)16-20(19)23/h14-16,18H,3-13H2,1-2H3.
What are the key properties of tetradecan-3-yl 2,4-difluorobenzoate?
tetradecan-3-yl 2,4-difluorobenzoate has a molecular weight of 354.48 g/mol, XLogP of 6.82, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecan-3-yl 2,4-difluorobenzoate is sourced from PubChem (CID 91717394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).