2-[(4-fluorophenyl)methyl]hexanal

C13H17FO — CID 11672920

IUPAC2-[(4-fluorophenyl)methyl]hexanal
SMILESCCCCC(C=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H17FO/c1-2-3-4-12(10-15)9-11-5-7-13(14)8-6-11/h5-8,10,12H,2-4,9H2,1H3
InChIKeyKWZNSPLWIYJLIS-UHFFFAOYSA-N
MW208.28 g/mol
LogP3.37
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl]hexanal

2-[(4-fluorophenyl)methyl]hexanal (PubChem CID 11672920) has the molecular formula C13H17FO and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]hexanal.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]hexanal
PubChem CID11672920
Molecular FormulaC13H17FO
Molecular Weight208.28 g/mol
Exact Mass208.13
IUPAC Name2-[(4-fluorophenyl)methyl]hexanal
SMILESCCCCC(C=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H17FO/c1-2-3-4-12(10-15)9-11-5-7-13(14)8-6-11/h5-8,10,12H,2-4,9H2,1H3
InChIKeyKWZNSPLWIYJLIS-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]hexanal?
The IUPAC name of 2-[(4-fluorophenyl)methyl]hexanal (CID 11672920) is 2-[(4-fluorophenyl)methyl]hexanal.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]hexanal?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]hexanal is CCCCC(C=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]hexanal?
The InChIKey is KWZNSPLWIYJLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO/c1-2-3-4-12(10-15)9-11-5-7-13(14)8-6-11/h5-8,10,12H,2-4,9H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]hexanal?
2-[(4-fluorophenyl)methyl]hexanal has a molecular weight of 208.28 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]hexanal is sourced from PubChem (CID 11672920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).