1-(5-butan-2-yloxypentyl)-4-(trifluoromethyl)benzene

C16H23F3O — CID 90877039

IUPAC1-(5-butan-2-yloxypentyl)-4-(trifluoromethyl)benzene
SMILESCCC(C)OCCCCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H23F3O/c1-3-13(2)20-12-6-4-5-7-14-8-10-15(11-9-14)16(17,18)19/h8-11,13H,3-7,12H2,1-2H3
InChIKeyYJRWOPFNIGKUNJ-UHFFFAOYSA-N
MW288.35 g/mol
LogP5.23
Rot. Bonds8

About 1-(5-butan-2-yloxypentyl)-4-(trifluoromethyl)benzene

1-(5-butan-2-yloxypentyl)-4-(trifluoromethyl)benzene (PubChem CID 90877039) has the molecular formula C16H23F3O and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-(5-butan-2-yloxypentyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(5-butan-2-yloxypentyl)-4-(trifluoromethyl)benzene
PubChem CID90877039
Molecular FormulaC16H23F3O
Molecular Weight288.35 g/mol
Exact Mass288.17
IUPAC Name1-(5-butan-2-yloxypentyl)-4-(trifluoromethyl)benzene
SMILESCCC(C)OCCCCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H23F3O/c1-3-13(2)20-12-6-4-5-7-14-8-10-15(11-9-14)16(17,18)19/h8-11,13H,3-7,12H2,1-2H3
InChIKeyYJRWOPFNIGKUNJ-UHFFFAOYSA-N
XLogP5.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.35
LogP ≤ 55.23
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-(5-butan-2-yloxypentyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(5-butan-2-yloxypentyl)-4-(trifluoromethyl)benzene (CID 90877039) is 1-(5-butan-2-yloxypentyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(5-butan-2-yloxypentyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(5-butan-2-yloxypentyl)-4-(trifluoromethyl)benzene is CCC(C)OCCCCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(5-butan-2-yloxypentyl)-4-(trifluoromethyl)benzene?
The InChIKey is YJRWOPFNIGKUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O/c1-3-13(2)20-12-6-4-5-7-14-8-10-15(11-9-14)16(17,18)19/h8-11,13H,3-7,12H2,1-2H3.
What are the key properties of 1-(5-butan-2-yloxypentyl)-4-(trifluoromethyl)benzene?
1-(5-butan-2-yloxypentyl)-4-(trifluoromethyl)benzene has a molecular weight of 288.35 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butan-2-yloxypentyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 90877039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).