3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde

C13H14F2O3 — CID 19705417

IUPAC3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde
SMILESO=Cc1ccc(OC(F)F)c(OCC2CCC2)c1
InChIInChI=1S/C13H14F2O3/c14-13(15)18-11-5-4-10(7-16)6-12(11)17-8-9-2-1-3-9/h4-7,9,13H,1-3,8H2
InChIKeyXQNXIUNBRPORON-UHFFFAOYSA-N
MW256.25 g/mol
LogP3.28
Rot. Bonds6

About 3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde

3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde (PubChem CID 19705417) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde
PubChem CID19705417
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde
SMILESO=Cc1ccc(OC(F)F)c(OCC2CCC2)c1
InChIInChI=1S/C13H14F2O3/c14-13(15)18-11-5-4-10(7-16)6-12(11)17-8-9-2-1-3-9/h4-7,9,13H,1-3,8H2
InChIKeyXQNXIUNBRPORON-UHFFFAOYSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopropylmethoxy)-3-(difluoromethoxy)benzaldehyde
CID 19705426
4-(difluoromethoxy)-3-(2,2,2-trifluoroethoxy)benzaldehyde
CID 19705430
4-(cyclopropylmethoxy)-3-fluorobenzaldehyde
CID 20794858
3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid
CID 175575580
1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
CID 153354113
N-[5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2-pyridinyl]acetamide
CID 169091031
4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde
CID 21187955
3-[(4-chlorophenyl)methoxy]-4-(difluoromethoxy)benzaldehyde
CID 122475460
1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]cyclohexan-1-ol
CID 68754552
2-[3-(cyclobutylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole
CID 141172015
1-(cyclopropylmethoxy)-2-(difluoromethoxy)benzene
CID 54215709
7-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,3-dihydroinden-1-one
CID 175575581

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde?
The IUPAC name of 3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde (CID 19705417) is 3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde.
What is the SMILES notation for 3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde?
The canonical SMILES for 3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde is O=Cc1ccc(OC(F)F)c(OCC2CCC2)c1.
What is the InChIKey of 3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde?
The InChIKey is XQNXIUNBRPORON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c14-13(15)18-11-5-4-10(7-16)6-12(11)17-8-9-2-1-3-9/h4-7,9,13H,1-3,8H2.
What are the key properties of 3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde?
3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde has a molecular weight of 256.25 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde is sourced from PubChem (CID 19705417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).