1,1,1-trifluoropentadecan-2-yloxybenzene

C21H33F3O — CID 141219706

IUPAC1,1,1-trifluoropentadecan-2-yloxybenzene
SMILESCCCCCCCCCCCCCC(Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C21H33F3O/c1-2-3-4-5-6-7-8-9-10-11-15-18-20(21(22,23)24)25-19-16-13-12-14-17-19/h12-14,16-17,20H,2-11,15,18H2,1H3
InChIKeyBGKQWADTKUQOMX-UHFFFAOYSA-N
MW358.49 g/mol
LogP7.70
Rot. Bonds14

About 1,1,1-trifluoropentadecan-2-yloxybenzene

1,1,1-trifluoropentadecan-2-yloxybenzene (PubChem CID 141219706) has the molecular formula C21H33F3O and a molecular weight of 358.49 g/mol. Its IUPAC name is 1,1,1-trifluoropentadecan-2-yloxybenzene.

Molecular Properties

Compound Name1,1,1-trifluoropentadecan-2-yloxybenzene
PubChem CID141219706
Molecular FormulaC21H33F3O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name1,1,1-trifluoropentadecan-2-yloxybenzene
SMILESCCCCCCCCCCCCCC(Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C21H33F3O/c1-2-3-4-5-6-7-8-9-10-11-15-18-20(21(22,23)24)25-19-16-13-12-14-17-19/h12-14,16-17,20H,2-11,15,18H2,1H3
InChIKeyBGKQWADTKUQOMX-UHFFFAOYSA-N
XLogP7.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 57.70
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

2-methyl-3-phenoxyhexadecan-2-amine;hydrochloride
CID 175368556
2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol
CID 70520234
3,3-dimethyldodec-1-en-4-yloxybenzene
CID 158926907
tetracosan-8-yloxybenzene
CID 154135377
decan-2-yloxybenzene
CID 12838331
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
undecan-6-yloxybenzene
CID 130316504
2-phenoxynonanenitrile
CID 68573362
4-(trifluoromethyl)dodecoxybenzene
CID 122389329
1-phenoxyhexadecan-1-ol
CID 140512988
1-methoxydecoxybenzene
CID 24977925
2-phenoxyundecanal
CID 57130450

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropentadecan-2-yloxybenzene?
The IUPAC name of 1,1,1-trifluoropentadecan-2-yloxybenzene (CID 141219706) is 1,1,1-trifluoropentadecan-2-yloxybenzene.
What is the SMILES notation for 1,1,1-trifluoropentadecan-2-yloxybenzene?
The canonical SMILES for 1,1,1-trifluoropentadecan-2-yloxybenzene is CCCCCCCCCCCCCC(Oc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropentadecan-2-yloxybenzene?
The InChIKey is BGKQWADTKUQOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3O/c1-2-3-4-5-6-7-8-9-10-11-15-18-20(21(22,23)24)25-19-16-13-12-14-17-19/h12-14,16-17,20H,2-11,15,18H2,1H3.
What are the key properties of 1,1,1-trifluoropentadecan-2-yloxybenzene?
1,1,1-trifluoropentadecan-2-yloxybenzene has a molecular weight of 358.49 g/mol, XLogP of 7.70, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropentadecan-2-yloxybenzene is sourced from PubChem (CID 141219706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).