dodecan-3-yl 2,5-difluorobenzoate

C19H28F2O2 — CID 91717408

IUPACdodecan-3-yl 2,5-difluorobenzoate
SMILESCCCCCCCCCC(CC)OC(=O)c1cc(F)ccc1F
InChIInChI=1S/C19H28F2O2/c1-3-5-6-7-8-9-10-11-16(4-2)23-19(22)17-14-15(20)12-13-18(17)21/h12-14,16H,3-11H2,1-2H3
InChIKeyRIKIGSQPHRYJCZ-UHFFFAOYSA-N
MW326.43 g/mol
LogP6.04
Rot. Bonds11

About dodecan-3-yl 2,5-difluorobenzoate

dodecan-3-yl 2,5-difluorobenzoate (PubChem CID 91717408) has the molecular formula C19H28F2O2 and a molecular weight of 326.43 g/mol. Its IUPAC name is dodecan-3-yl 2,5-difluorobenzoate.

Molecular Properties

Compound Namedodecan-3-yl 2,5-difluorobenzoate
PubChem CID91717408
Molecular FormulaC19H28F2O2
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Namedodecan-3-yl 2,5-difluorobenzoate
SMILESCCCCCCCCCC(CC)OC(=O)c1cc(F)ccc1F
InChIInChI=1S/C19H28F2O2/c1-3-5-6-7-8-9-10-11-16(4-2)23-19(22)17-14-15(20)12-13-18(17)21/h12-14,16H,3-11H2,1-2H3
InChIKeyRIKIGSQPHRYJCZ-UHFFFAOYSA-N
XLogP6.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.43
LogP ≤ 56.04
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-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
tetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91731199
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91731137
heptadecyl 2,5-difluorobenzoate
CID 91723296
tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91731182
bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate
CID 69124711

Frequently Asked Questions

What is the IUPAC name of dodecan-3-yl 2,5-difluorobenzoate?
The IUPAC name of dodecan-3-yl 2,5-difluorobenzoate (CID 91717408) is dodecan-3-yl 2,5-difluorobenzoate.
What is the SMILES notation for dodecan-3-yl 2,5-difluorobenzoate?
The canonical SMILES for dodecan-3-yl 2,5-difluorobenzoate is CCCCCCCCCC(CC)OC(=O)c1cc(F)ccc1F.
What is the InChIKey of dodecan-3-yl 2,5-difluorobenzoate?
The InChIKey is RIKIGSQPHRYJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2O2/c1-3-5-6-7-8-9-10-11-16(4-2)23-19(22)17-14-15(20)12-13-18(17)21/h12-14,16H,3-11H2,1-2H3.
What are the key properties of dodecan-3-yl 2,5-difluorobenzoate?
dodecan-3-yl 2,5-difluorobenzoate has a molecular weight of 326.43 g/mol, XLogP of 6.04, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-3-yl 2,5-difluorobenzoate is sourced from PubChem (CID 91717408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).