3,5-difluoro-2-hexan-3-ylbenzaldehyde

C13H16F2O — CID 175789384

IUPAC3,5-difluoro-2-hexan-3-ylbenzaldehyde
SMILESCCCC(CC)c1c(F)cc(F)cc1C=O
InChIInChI=1S/C13H16F2O/c1-3-5-9(4-2)13-10(8-16)6-11(14)7-12(13)15/h6-9H,3-5H2,1-2H3
InChIKeyXWZJGRQRFJKNTE-UHFFFAOYSA-N
MW226.27 g/mol
LogP4.07
Rot. Bonds5

About 3,5-difluoro-2-hexan-3-ylbenzaldehyde

3,5-difluoro-2-hexan-3-ylbenzaldehyde (PubChem CID 175789384) has the molecular formula C13H16F2O and a molecular weight of 226.27 g/mol. Its IUPAC name is 3,5-difluoro-2-hexan-3-ylbenzaldehyde.

Molecular Properties

Compound Name3,5-difluoro-2-hexan-3-ylbenzaldehyde
PubChem CID175789384
Molecular FormulaC13H16F2O
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3,5-difluoro-2-hexan-3-ylbenzaldehyde
SMILESCCCC(CC)c1c(F)cc(F)cc1C=O
InChIInChI=1S/C13H16F2O/c1-3-5-9(4-2)13-10(8-16)6-11(14)7-12(13)15/h6-9H,3-5H2,1-2H3
InChIKeyXWZJGRQRFJKNTE-UHFFFAOYSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 54.07
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 3,5-difluoro-2-hexan-3-ylbenzaldehyde?
The IUPAC name of 3,5-difluoro-2-hexan-3-ylbenzaldehyde (CID 175789384) is 3,5-difluoro-2-hexan-3-ylbenzaldehyde.
What is the SMILES notation for 3,5-difluoro-2-hexan-3-ylbenzaldehyde?
The canonical SMILES for 3,5-difluoro-2-hexan-3-ylbenzaldehyde is CCCC(CC)c1c(F)cc(F)cc1C=O.
What is the InChIKey of 3,5-difluoro-2-hexan-3-ylbenzaldehyde?
The InChIKey is XWZJGRQRFJKNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O/c1-3-5-9(4-2)13-10(8-16)6-11(14)7-12(13)15/h6-9H,3-5H2,1-2H3.
What are the key properties of 3,5-difluoro-2-hexan-3-ylbenzaldehyde?
3,5-difluoro-2-hexan-3-ylbenzaldehyde has a molecular weight of 226.27 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-hexan-3-ylbenzaldehyde is sourced from PubChem (CID 175789384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).