1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene

C21H33F3O — CID 151889153

IUPAC1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene
SMILESCCCCCCCCC(CCc1cc(F)c(F)c(F)c1)C(C)(C)OC
InChIInChI=1S/C21H33F3O/c1-5-6-7-8-9-10-11-17(21(2,3)25-4)13-12-16-14-18(22)20(24)19(23)15-16/h14-15,17H,5-13H2,1-4H3
InChIKeySQJDHUBCDSANPE-UHFFFAOYSA-N
MW358.49 g/mol
LogP6.83
Rot. Bonds12

About 1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene

1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene (PubChem CID 151889153) has the molecular formula C21H33F3O and a molecular weight of 358.49 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene
PubChem CID151889153
Molecular FormulaC21H33F3O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene
SMILESCCCCCCCCC(CCc1cc(F)c(F)c(F)c1)C(C)(C)OC
InChIInChI=1S/C21H33F3O/c1-5-6-7-8-9-10-11-17(21(2,3)25-4)13-12-16-14-18(22)20(24)19(23)15-16/h14-15,17H,5-13H2,1-4H3
InChIKeySQJDHUBCDSANPE-UHFFFAOYSA-N
XLogP6.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
CID 151729721
1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene
CID 152738135
5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene
CID 150057773
1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 150178720
1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene
CID 152686062
1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
CID 151762294
1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene
CID 151293119
1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene
CID 150622885
1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene
CID 150994568
1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene
CID 151419404
2-(2-methoxypropan-2-yl)decan-1-amine
CID 150082412
1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene
CID 150070141

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene (CID 151889153) is 1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene is CCCCCCCCC(CCc1cc(F)c(F)c(F)c1)C(C)(C)OC.
What is the InChIKey of 1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene?
The InChIKey is SQJDHUBCDSANPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3O/c1-5-6-7-8-9-10-11-17(21(2,3)25-4)13-12-16-14-18(22)20(24)19(23)15-16/h14-15,17H,5-13H2,1-4H3.
What are the key properties of 1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene?
1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene has a molecular weight of 358.49 g/mol, XLogP of 6.83, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene is sourced from PubChem (CID 151889153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).