4-butoxy-3,5-difluorobenzaldehyde

C11H12F2O2 — CID 79018256

IUPAC4-butoxy-3,5-difluorobenzaldehyde
SMILESCCCCOc1c(F)cc(C=O)cc1F
InChIInChI=1S/C11H12F2O2/c1-2-3-4-15-11-9(12)5-8(7-14)6-10(11)13/h5-7H,2-4H2,1H3
InChIKeyZMCWTXCZMRLOTD-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.96
Rot. Bonds5

About 4-butoxy-3,5-difluorobenzaldehyde

4-butoxy-3,5-difluorobenzaldehyde (PubChem CID 79018256) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 4-butoxy-3,5-difluorobenzaldehyde.

Molecular Properties

Compound Name4-butoxy-3,5-difluorobenzaldehyde
PubChem CID79018256
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name4-butoxy-3,5-difluorobenzaldehyde
SMILESCCCCOc1c(F)cc(C=O)cc1F
InChIInChI=1S/C11H12F2O2/c1-2-3-4-15-11-9(12)5-8(7-14)6-10(11)13/h5-7H,2-4H2,1H3
InChIKeyZMCWTXCZMRLOTD-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.96
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

4-(3,3-dimethylbutoxy)-3,5-difluorobenzaldehyde
CID 79892136
3,5-dibromo-4-butoxybenzaldehyde
CID 103601560
3,5-difluoro-4-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103178174
4-(2,6-difluoro-4-formylphenoxy)-N,N-dimethylbutanamide
CID 79891319
5-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598088
3,4,5-trihexoxybenzaldehyde
CID 15316903
3,5-difluoro-4-(3-pyridin-4-ylpropoxy)benzaldehyde
CID 79116566
4-but-2-ynoxy-3,5-difluorobenzaldehyde
CID 79891326
25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbaldehyde
CID 11498767
3,5-difluoro-2-hexoxybenzaldehyde
CID 91657786
ethyl 2-(4-butoxy-3,5-difluorophenyl)acetate
CID 70827899
CID 87769001
CID 87769001

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3,5-difluorobenzaldehyde?
The IUPAC name of 4-butoxy-3,5-difluorobenzaldehyde (CID 79018256) is 4-butoxy-3,5-difluorobenzaldehyde.
What is the SMILES notation for 4-butoxy-3,5-difluorobenzaldehyde?
The canonical SMILES for 4-butoxy-3,5-difluorobenzaldehyde is CCCCOc1c(F)cc(C=O)cc1F.
What is the InChIKey of 4-butoxy-3,5-difluorobenzaldehyde?
The InChIKey is ZMCWTXCZMRLOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-2-3-4-15-11-9(12)5-8(7-14)6-10(11)13/h5-7H,2-4H2,1H3.
What are the key properties of 4-butoxy-3,5-difluorobenzaldehyde?
4-butoxy-3,5-difluorobenzaldehyde has a molecular weight of 214.21 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3,5-difluorobenzaldehyde is sourced from PubChem (CID 79018256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).