1-(1,1,1-trifluorohexan-2-yloxy)hexadecane

C22H43F3O — CID 139934890

IUPAC1-(1,1,1-trifluorohexan-2-yloxy)hexadecane
SMILESCCCCCCCCCCCCCCCCOC(CCCC)C(F)(F)F
InChIInChI=1S/C22H43F3O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-26-21(19-6-4-2)22(23,24)25/h21H,3-20H2,1-2H3
InChIKeyQTZZORYBVWXVQS-UHFFFAOYSA-N
MW380.58 g/mol
LogP8.61
Rot. Bonds19

About 1-(1,1,1-trifluorohexan-2-yloxy)hexadecane

1-(1,1,1-trifluorohexan-2-yloxy)hexadecane (PubChem CID 139934890) has the molecular formula C22H43F3O and a molecular weight of 380.58 g/mol. Its IUPAC name is 1-(1,1,1-trifluorohexan-2-yloxy)hexadecane.

Molecular Properties

Compound Name1-(1,1,1-trifluorohexan-2-yloxy)hexadecane
PubChem CID139934890
Molecular FormulaC22H43F3O
Molecular Weight380.58 g/mol
Exact Mass380.33
IUPAC Name1-(1,1,1-trifluorohexan-2-yloxy)hexadecane
SMILESCCCCCCCCCCCCCCCCOC(CCCC)C(F)(F)F
InChIInChI=1S/C22H43F3O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-26-21(19-6-4-2)22(23,24)25/h21H,3-20H2,1-2H3
InChIKeyQTZZORYBVWXVQS-UHFFFAOYSA-N
XLogP8.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 58.61
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-(1,1,1-trifluorohexan-2-yloxy)hexadecane?
The IUPAC name of 1-(1,1,1-trifluorohexan-2-yloxy)hexadecane (CID 139934890) is 1-(1,1,1-trifluorohexan-2-yloxy)hexadecane.
What is the SMILES notation for 1-(1,1,1-trifluorohexan-2-yloxy)hexadecane?
The canonical SMILES for 1-(1,1,1-trifluorohexan-2-yloxy)hexadecane is CCCCCCCCCCCCCCCCOC(CCCC)C(F)(F)F.
What is the InChIKey of 1-(1,1,1-trifluorohexan-2-yloxy)hexadecane?
The InChIKey is QTZZORYBVWXVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43F3O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-26-21(19-6-4-2)22(23,24)25/h21H,3-20H2,1-2H3.
What are the key properties of 1-(1,1,1-trifluorohexan-2-yloxy)hexadecane?
1-(1,1,1-trifluorohexan-2-yloxy)hexadecane has a molecular weight of 380.58 g/mol, XLogP of 8.61, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1-trifluorohexan-2-yloxy)hexadecane is sourced from PubChem (CID 139934890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).