2-(2-ethoxyundecan-2-yl)-1,3,5-trifluorobenzene

C19H29F3O — CID 162115908

IUPAC2-(2-ethoxyundecan-2-yl)-1,3,5-trifluorobenzene
SMILESCCCCCCCCCC(C)(OCC)c1c(F)cc(F)cc1F
InChIInChI=1S/C19H29F3O/c1-4-6-7-8-9-10-11-12-19(3,23-5-2)18-16(21)13-15(20)14-17(18)22/h13-14H,4-12H2,1-3H3
InChIKeyZGTIKCUKTMDFLY-UHFFFAOYSA-N
MW330.43 g/mol
LogP6.50
Rot. Bonds11

About 2-(2-ethoxyundecan-2-yl)-1,3,5-trifluorobenzene

2-(2-ethoxyundecan-2-yl)-1,3,5-trifluorobenzene (PubChem CID 162115908) has the molecular formula C19H29F3O and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-(2-ethoxyundecan-2-yl)-1,3,5-trifluorobenzene.

Molecular Properties

Compound Name2-(2-ethoxyundecan-2-yl)-1,3,5-trifluorobenzene
PubChem CID162115908
Molecular FormulaC19H29F3O
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Name2-(2-ethoxyundecan-2-yl)-1,3,5-trifluorobenzene
SMILESCCCCCCCCCC(C)(OCC)c1c(F)cc(F)cc1F
InChIInChI=1S/C19H29F3O/c1-4-6-7-8-9-10-11-12-19(3,23-5-2)18-16(21)13-15(20)14-17(18)22/h13-14H,4-12H2,1-3H3
InChIKeyZGTIKCUKTMDFLY-UHFFFAOYSA-N
XLogP6.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethoxyundecan-2-yl)-3-fluorobenzene
CID 158038244
2,2-diethoxynonane
CID 89439020
2-ethoxy-2-methylundecane
CID 150956805
1,3,5-trifluoro-2-heptylbenzene
CID 59545279
dioctadecyl-(2,4,6-trifluorophenyl)azanium
CID 22257497
1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene
CID 150994568
ruthenium;1,1,1-triethoxydecane
CID 157324278
2-ethoxytetradecan-2-ol
CID 154401470
3-ethoxy-3-methyldodec-1-ene
CID 160659750
2,4-difluoro-N-nonylaniline
CID 43129325
1,2-difluoro-4-(2-methyloctan-2-yl)benzene
CID 146181426
1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene
CID 151293119

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyundecan-2-yl)-1,3,5-trifluorobenzene?
The IUPAC name of 2-(2-ethoxyundecan-2-yl)-1,3,5-trifluorobenzene (CID 162115908) is 2-(2-ethoxyundecan-2-yl)-1,3,5-trifluorobenzene.
What is the SMILES notation for 2-(2-ethoxyundecan-2-yl)-1,3,5-trifluorobenzene?
The canonical SMILES for 2-(2-ethoxyundecan-2-yl)-1,3,5-trifluorobenzene is CCCCCCCCCC(C)(OCC)c1c(F)cc(F)cc1F.
What is the InChIKey of 2-(2-ethoxyundecan-2-yl)-1,3,5-trifluorobenzene?
The InChIKey is ZGTIKCUKTMDFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3O/c1-4-6-7-8-9-10-11-12-19(3,23-5-2)18-16(21)13-15(20)14-17(18)22/h13-14H,4-12H2,1-3H3.
What are the key properties of 2-(2-ethoxyundecan-2-yl)-1,3,5-trifluorobenzene?
2-(2-ethoxyundecan-2-yl)-1,3,5-trifluorobenzene has a molecular weight of 330.43 g/mol, XLogP of 6.50, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyundecan-2-yl)-1,3,5-trifluorobenzene is sourced from PubChem (CID 162115908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).