3,5-difluoro-2-hexoxybenzaldehyde

C13H16F2O2 — CID 91657786

IUPAC3,5-difluoro-2-hexoxybenzaldehyde
SMILESCCCCCCOc1c(F)cc(F)cc1C=O
InChIInChI=1S/C13H16F2O2/c1-2-3-4-5-6-17-13-10(9-16)7-11(14)8-12(13)15/h7-9H,2-6H2,1H3
InChIKeyXQAHLACIPVNOKZ-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.74
Rot. Bonds7

About 3,5-difluoro-2-hexoxybenzaldehyde

3,5-difluoro-2-hexoxybenzaldehyde (PubChem CID 91657786) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 3,5-difluoro-2-hexoxybenzaldehyde.

Molecular Properties

Compound Name3,5-difluoro-2-hexoxybenzaldehyde
PubChem CID91657786
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name3,5-difluoro-2-hexoxybenzaldehyde
SMILESCCCCCCOc1c(F)cc(F)cc1C=O
InChIInChI=1S/C13H16F2O2/c1-2-3-4-5-6-17-13-10(9-16)7-11(14)8-12(13)15/h7-9H,2-6H2,1H3
InChIKeyXQAHLACIPVNOKZ-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-3-chloro-5-fluorobenzaldehyde
CID 90384298
3,5-difluoro-2-pentoxybenzoyl chloride
CID 91655224
3,5-difluoro-2-pentoxybenzenethiol
CID 91655651
(3,5-difluoro-2-hexoxyphenyl)methanol
CID 91658009
N-[(3,5-difluoro-2-hexoxyphenyl)methylideneamino]aniline
CID 169381904
4-butoxy-3,5-difluorobenzaldehyde
CID 79018256
1,5-diheptoxynaphthalene-2,6-dicarbaldehyde
CID 102384866
2-[2-[(3,5-difluoro-2-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620194
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
CID 101373438
3,5-difluoro-4-hexoxybenzenethiol
CID 91657934
1-(3,5-difluoro-4-pentoxyphenyl)ethanone
CID 91657642

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-hexoxybenzaldehyde?
The IUPAC name of 3,5-difluoro-2-hexoxybenzaldehyde (CID 91657786) is 3,5-difluoro-2-hexoxybenzaldehyde.
What is the SMILES notation for 3,5-difluoro-2-hexoxybenzaldehyde?
The canonical SMILES for 3,5-difluoro-2-hexoxybenzaldehyde is CCCCCCOc1c(F)cc(F)cc1C=O.
What is the InChIKey of 3,5-difluoro-2-hexoxybenzaldehyde?
The InChIKey is XQAHLACIPVNOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-2-3-4-5-6-17-13-10(9-16)7-11(14)8-12(13)15/h7-9H,2-6H2,1H3.
What are the key properties of 3,5-difluoro-2-hexoxybenzaldehyde?
3,5-difluoro-2-hexoxybenzaldehyde has a molecular weight of 242.26 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-hexoxybenzaldehyde is sourced from PubChem (CID 91657786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).