3-[4-(difluoromethyl)-2-methoxyphenyl]butanal

C12H14F2O2 — CID 117328539

IUPAC3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
SMILESCOc1cc(C(F)F)ccc1C(C)CC=O
InChIInChI=1S/C12H14F2O2/c1-8(5-6-15)10-4-3-9(12(13)14)7-11(10)16-2/h3-4,6-8,12H,5H2,1-2H3
InChIKeyAPLQLFSKUXUPAF-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.33
Rot. Bonds5

About 3-[4-(difluoromethyl)-2-methoxyphenyl]butanal

3-[4-(difluoromethyl)-2-methoxyphenyl]butanal (PubChem CID 117328539) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 3-[4-(difluoromethyl)-2-methoxyphenyl]butanal.

Molecular Properties

Compound Name3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
PubChem CID117328539
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
SMILESCOc1cc(C(F)F)ccc1C(C)CC=O
InChIInChI=1S/C12H14F2O2/c1-8(5-6-15)10-4-3-9(12(13)14)7-11(10)16-2/h3-4,6-8,12H,5H2,1-2H3
InChIKeyAPLQLFSKUXUPAF-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-(2,4-dimethoxyphenyl)butanal
CID 83834095
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
CID 117398999
3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal
CID 117389143
3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280
3-[3-methoxy-4-(thian-4-yloxy)phenyl]butanal
CID 117475106
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]butanal
CID 117378992
3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
3-(2,4-dimethoxy-3-methylphenyl)butanal
CID 117318171
3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal
CID 117329604
3-[3-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328540
3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal
CID 117357983

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethyl)-2-methoxyphenyl]butanal?
The IUPAC name of 3-[4-(difluoromethyl)-2-methoxyphenyl]butanal (CID 117328539) is 3-[4-(difluoromethyl)-2-methoxyphenyl]butanal.
What is the SMILES notation for 3-[4-(difluoromethyl)-2-methoxyphenyl]butanal?
The canonical SMILES for 3-[4-(difluoromethyl)-2-methoxyphenyl]butanal is COc1cc(C(F)F)ccc1C(C)CC=O.
What is the InChIKey of 3-[4-(difluoromethyl)-2-methoxyphenyl]butanal?
The InChIKey is APLQLFSKUXUPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-8(5-6-15)10-4-3-9(12(13)14)7-11(10)16-2/h3-4,6-8,12H,5H2,1-2H3.
What are the key properties of 3-[4-(difluoromethyl)-2-methoxyphenyl]butanal?
3-[4-(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-[4-(difluoromethyl)-2-methoxyphenyl]butanal is sourced from PubChem (CID 117328539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).