3-fluoro-2-(2-hydroxybutoxy)benzaldehyde

C11H13FO3 — CID 112611734

IUPAC3-fluoro-2-(2-hydroxybutoxy)benzaldehyde
SMILESCCC(O)COc1c(F)cccc1C=O
InChIInChI=1S/C11H13FO3/c1-2-9(14)7-15-11-8(6-13)4-3-5-10(11)12/h3-6,9,14H,2,7H2,1H3
InChIKeyVGUMXRXNAAQELA-UHFFFAOYSA-N
MW212.22 g/mol
LogP1.79
Rot. Bonds5

About 3-fluoro-2-(2-hydroxybutoxy)benzaldehyde

3-fluoro-2-(2-hydroxybutoxy)benzaldehyde (PubChem CID 112611734) has the molecular formula C11H13FO3 and a molecular weight of 212.22 g/mol. Its IUPAC name is 3-fluoro-2-(2-hydroxybutoxy)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-(2-hydroxybutoxy)benzaldehyde
PubChem CID112611734
Molecular FormulaC11H13FO3
Molecular Weight212.22 g/mol
Exact Mass212.08
IUPAC Name3-fluoro-2-(2-hydroxybutoxy)benzaldehyde
SMILESCCC(O)COc1c(F)cccc1C=O
InChIInChI=1S/C11H13FO3/c1-2-9(14)7-15-11-8(6-13)4-3-5-10(11)12/h3-6,9,14H,2,7H2,1H3
InChIKeyVGUMXRXNAAQELA-UHFFFAOYSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-prop-2-enoxybenzaldehyde
CID 112611625
2-(2,3-dihydroxypropoxy)-3-methoxybenzaldehyde
CID 82850307
3-fluoro-2-(1-methoxypropan-2-yloxy)benzaldehyde
CID 112611562
3-(2-fluoro-6-formylphenoxy)-N-propan-2-ylpropanamide
CID 112611550
2-(2-fluoro-6-formylphenoxy)-N-pentan-3-ylpropanamide
CID 115955801
3-fluoro-2-pent-3-ynoxybenzaldehyde
CID 104807935
3-chloro-2-(2-ethylbutoxy)benzaldehyde
CID 112611417
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-fluorobenzaldehyde
CID 112611835
2-ethoxybenzene-1,3-dicarbaldehyde
CID 15757941
3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103179950
3-fluoro-2-[(3-fluorophenyl)methoxy]benzaldehyde
CID 112611552
1-(2,3,5,6-tetrafluorophenoxy)butan-2-ol
CID 103289730

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(2-hydroxybutoxy)benzaldehyde?
The IUPAC name of 3-fluoro-2-(2-hydroxybutoxy)benzaldehyde (CID 112611734) is 3-fluoro-2-(2-hydroxybutoxy)benzaldehyde.
What is the SMILES notation for 3-fluoro-2-(2-hydroxybutoxy)benzaldehyde?
The canonical SMILES for 3-fluoro-2-(2-hydroxybutoxy)benzaldehyde is CCC(O)COc1c(F)cccc1C=O.
What is the InChIKey of 3-fluoro-2-(2-hydroxybutoxy)benzaldehyde?
The InChIKey is VGUMXRXNAAQELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3/c1-2-9(14)7-15-11-8(6-13)4-3-5-10(11)12/h3-6,9,14H,2,7H2,1H3.
What are the key properties of 3-fluoro-2-(2-hydroxybutoxy)benzaldehyde?
3-fluoro-2-(2-hydroxybutoxy)benzaldehyde has a molecular weight of 212.22 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(2-hydroxybutoxy)benzaldehyde is sourced from PubChem (CID 112611734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).