4-(6,6,6-trifluoro-3-iodohexoxy)benzaldehyde

C13H14F3IO2 — CID 134860543

IUPAC4-(6,6,6-trifluoro-3-iodohexoxy)benzaldehyde
SMILESO=Cc1ccc(OCCC(I)CCC(F)(F)F)cc1
InChIInChI=1S/C13H14F3IO2/c14-13(15,16)7-5-11(17)6-8-19-12-3-1-10(9-18)2-4-12/h1-4,9,11H,5-8H2
InChIKeyKHJMGGLFIBEZFZ-UHFFFAOYSA-N
MW386.15 g/mol
LogP4.41
Rot. Bonds7

About 4-(6,6,6-trifluoro-3-iodohexoxy)benzaldehyde

4-(6,6,6-trifluoro-3-iodohexoxy)benzaldehyde (PubChem CID 134860543) has the molecular formula C13H14F3IO2 and a molecular weight of 386.15 g/mol. Its IUPAC name is 4-(6,6,6-trifluoro-3-iodohexoxy)benzaldehyde.

Molecular Properties

Compound Name4-(6,6,6-trifluoro-3-iodohexoxy)benzaldehyde
PubChem CID134860543
Molecular FormulaC13H14F3IO2
Molecular Weight386.15 g/mol
Exact Mass386.00
IUPAC Name4-(6,6,6-trifluoro-3-iodohexoxy)benzaldehyde
SMILESO=Cc1ccc(OCCC(I)CCC(F)(F)F)cc1
InChIInChI=1S/C13H14F3IO2/c14-13(15,16)7-5-11(17)6-8-19-12-3-1-10(9-18)2-4-12/h1-4,9,11H,5-8H2
InChIKeyKHJMGGLFIBEZFZ-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.15
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6,6,6-trifluoro-3-iodohexoxy)benzaldehyde?
The IUPAC name of 4-(6,6,6-trifluoro-3-iodohexoxy)benzaldehyde (CID 134860543) is 4-(6,6,6-trifluoro-3-iodohexoxy)benzaldehyde.
What is the SMILES notation for 4-(6,6,6-trifluoro-3-iodohexoxy)benzaldehyde?
The canonical SMILES for 4-(6,6,6-trifluoro-3-iodohexoxy)benzaldehyde is O=Cc1ccc(OCCC(I)CCC(F)(F)F)cc1.
What is the InChIKey of 4-(6,6,6-trifluoro-3-iodohexoxy)benzaldehyde?
The InChIKey is KHJMGGLFIBEZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3IO2/c14-13(15,16)7-5-11(17)6-8-19-12-3-1-10(9-18)2-4-12/h1-4,9,11H,5-8H2.
What are the key properties of 4-(6,6,6-trifluoro-3-iodohexoxy)benzaldehyde?
4-(6,6,6-trifluoro-3-iodohexoxy)benzaldehyde has a molecular weight of 386.15 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6,6-trifluoro-3-iodohexoxy)benzaldehyde is sourced from PubChem (CID 134860543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).