1-(7-propoxyhexadecyl)-4-(trifluoromethyl)benzene

C26H43F3O — CID 159523568

IUPAC1-(7-propoxyhexadecyl)-4-(trifluoromethyl)benzene
SMILESCCCCCCCCCC(CCCCCCc1ccc(C(F)(F)F)cc1)OCCC
InChIInChI=1S/C26H43F3O/c1-3-5-6-7-8-9-13-16-25(30-22-4-2)17-14-11-10-12-15-23-18-20-24(21-19-23)26(27,28)29/h18-21,25H,3-17,22H2,1-2H3
InChIKeyMCCMELAKOWORCO-UHFFFAOYSA-N
MW428.62 g/mol
LogP9.13
Rot. Bonds18

About 1-(7-propoxyhexadecyl)-4-(trifluoromethyl)benzene

1-(7-propoxyhexadecyl)-4-(trifluoromethyl)benzene (PubChem CID 159523568) has the molecular formula C26H43F3O and a molecular weight of 428.62 g/mol. Its IUPAC name is 1-(7-propoxyhexadecyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(7-propoxyhexadecyl)-4-(trifluoromethyl)benzene
PubChem CID159523568
Molecular FormulaC26H43F3O
Molecular Weight428.62 g/mol
Exact Mass428.33
IUPAC Name1-(7-propoxyhexadecyl)-4-(trifluoromethyl)benzene
SMILESCCCCCCCCCC(CCCCCCc1ccc(C(F)(F)F)cc1)OCCC
InChIInChI=1S/C26H43F3O/c1-3-5-6-7-8-9-13-16-25(30-22-4-2)17-14-11-10-12-15-23-18-20-24(21-19-23)26(27,28)29/h18-21,25H,3-17,22H2,1-2H3
InChIKeyMCCMELAKOWORCO-UHFFFAOYSA-N
XLogP9.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 59.13
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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Frequently Asked Questions

What is the IUPAC name of 1-(7-propoxyhexadecyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(7-propoxyhexadecyl)-4-(trifluoromethyl)benzene (CID 159523568) is 1-(7-propoxyhexadecyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(7-propoxyhexadecyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(7-propoxyhexadecyl)-4-(trifluoromethyl)benzene is CCCCCCCCCC(CCCCCCc1ccc(C(F)(F)F)cc1)OCCC.
What is the InChIKey of 1-(7-propoxyhexadecyl)-4-(trifluoromethyl)benzene?
The InChIKey is MCCMELAKOWORCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43F3O/c1-3-5-6-7-8-9-13-16-25(30-22-4-2)17-14-11-10-12-15-23-18-20-24(21-19-23)26(27,28)29/h18-21,25H,3-17,22H2,1-2H3.
What are the key properties of 1-(7-propoxyhexadecyl)-4-(trifluoromethyl)benzene?
1-(7-propoxyhexadecyl)-4-(trifluoromethyl)benzene has a molecular weight of 428.62 g/mol, XLogP of 9.13, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-propoxyhexadecyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 159523568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).