dodecan-6-yl 3-chloro-2-fluorobenzoate

C19H28ClFO2 — CID 91722717

IUPACdodecan-6-yl 3-chloro-2-fluorobenzoate
SMILESCCCCCCC(CCCCC)OC(=O)c1cccc(Cl)c1F
InChIInChI=1S/C19H28ClFO2/c1-3-5-7-9-12-15(11-8-6-4-2)23-19(22)16-13-10-14-17(20)18(16)21/h10,13-15H,3-9,11-12H2,1-2H3
InChIKeyOIDHGMKHLYWULB-UHFFFAOYSA-N
MW342.88 g/mol
LogP6.56
Rot. Bonds11

About dodecan-6-yl 3-chloro-2-fluorobenzoate

dodecan-6-yl 3-chloro-2-fluorobenzoate (PubChem CID 91722717) has the molecular formula C19H28ClFO2 and a molecular weight of 342.88 g/mol. Its IUPAC name is dodecan-6-yl 3-chloro-2-fluorobenzoate.

Molecular Properties

Compound Namedodecan-6-yl 3-chloro-2-fluorobenzoate
PubChem CID91722717
Molecular FormulaC19H28ClFO2
Molecular Weight342.88 g/mol
Exact Mass342.18
IUPAC Namedodecan-6-yl 3-chloro-2-fluorobenzoate
SMILESCCCCCCC(CCCCC)OC(=O)c1cccc(Cl)c1F
InChIInChI=1S/C19H28ClFO2/c1-3-5-7-9-12-15(11-8-6-4-2)23-19(22)16-13-10-14-17(20)18(16)21/h10,13-15H,3-9,11-12H2,1-2H3
InChIKeyOIDHGMKHLYWULB-UHFFFAOYSA-N
XLogP6.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.88
LogP ≤ 56.56
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

pentadecan-6-yl 2-chlorobenzoate
CID 531611
tetradecan-4-yl 2-chlorobenzoate
CID 531605
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
pentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731280
tridecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731130
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
tetradecan-5-yl 2-methylbenzoate
CID 531583
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
pentadecan-5-yl 2-methoxybenzoate
CID 531554

Frequently Asked Questions

What is the IUPAC name of dodecan-6-yl 3-chloro-2-fluorobenzoate?
The IUPAC name of dodecan-6-yl 3-chloro-2-fluorobenzoate (CID 91722717) is dodecan-6-yl 3-chloro-2-fluorobenzoate.
What is the SMILES notation for dodecan-6-yl 3-chloro-2-fluorobenzoate?
The canonical SMILES for dodecan-6-yl 3-chloro-2-fluorobenzoate is CCCCCCC(CCCCC)OC(=O)c1cccc(Cl)c1F.
What is the InChIKey of dodecan-6-yl 3-chloro-2-fluorobenzoate?
The InChIKey is OIDHGMKHLYWULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClFO2/c1-3-5-7-9-12-15(11-8-6-4-2)23-19(22)16-13-10-14-17(20)18(16)21/h10,13-15H,3-9,11-12H2,1-2H3.
What are the key properties of dodecan-6-yl 3-chloro-2-fluorobenzoate?
dodecan-6-yl 3-chloro-2-fluorobenzoate has a molecular weight of 342.88 g/mol, XLogP of 6.56, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-6-yl 3-chloro-2-fluorobenzoate is sourced from PubChem (CID 91722717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).