3-[3-(difluoromethyl)-2-methoxyphenyl]butanal

C12H14F2O2 — CID 117328540

IUPAC3-[3-(difluoromethyl)-2-methoxyphenyl]butanal
SMILESCOc1c(C(F)F)cccc1C(C)CC=O
InChIInChI=1S/C12H14F2O2/c1-8(6-7-15)9-4-3-5-10(12(13)14)11(9)16-2/h3-5,7-8,12H,6H2,1-2H3
InChIKeyJQNPUMXZMDJVIN-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.33
Rot. Bonds5

About 3-[3-(difluoromethyl)-2-methoxyphenyl]butanal

3-[3-(difluoromethyl)-2-methoxyphenyl]butanal (PubChem CID 117328540) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-2-methoxyphenyl]butanal.

Molecular Properties

Compound Name3-[3-(difluoromethyl)-2-methoxyphenyl]butanal
PubChem CID117328540
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name3-[3-(difluoromethyl)-2-methoxyphenyl]butanal
SMILESCOc1c(C(F)F)cccc1C(C)CC=O
InChIInChI=1S/C12H14F2O2/c1-8(6-7-15)9-4-3-5-10(12(13)14)11(9)16-2/h3-5,7-8,12H,6H2,1-2H3
InChIKeyJQNPUMXZMDJVIN-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(difluoromethyl)phenyl]butanal
CID 117287781
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
CID 117398999
3-(2,4-dimethoxy-3-methylphenyl)butanal
CID 117318171
3-(2-hydroxy-3-methoxyphenyl)butanal
CID 83830642
3-(2-bromo-3-methoxyphenyl)butanal
CID 117395551
3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal
CID 117302958
3-(3-chloro-2-methoxy-4-methylphenyl)butanal
CID 117326011
3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328539
3-phthalazin-5-ylbutanal
CID 117289425
3-(3,5-difluoro-2-methoxyphenyl)butanal
CID 117305267
3-[3-(difluoromethyl)-2-methoxyphenyl]-2-methylpropanoic acid
CID 84704408
3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal
CID 117389143

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)-2-methoxyphenyl]butanal?
The IUPAC name of 3-[3-(difluoromethyl)-2-methoxyphenyl]butanal (CID 117328540) is 3-[3-(difluoromethyl)-2-methoxyphenyl]butanal.
What is the SMILES notation for 3-[3-(difluoromethyl)-2-methoxyphenyl]butanal?
The canonical SMILES for 3-[3-(difluoromethyl)-2-methoxyphenyl]butanal is COc1c(C(F)F)cccc1C(C)CC=O.
What is the InChIKey of 3-[3-(difluoromethyl)-2-methoxyphenyl]butanal?
The InChIKey is JQNPUMXZMDJVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-8(6-7-15)9-4-3-5-10(12(13)14)11(9)16-2/h3-5,7-8,12H,6H2,1-2H3.
What are the key properties of 3-[3-(difluoromethyl)-2-methoxyphenyl]butanal?
3-[3-(difluoromethyl)-2-methoxyphenyl]butanal has a molecular weight of 228.24 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)-2-methoxyphenyl]butanal is sourced from PubChem (CID 117328540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).