2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal

C13H14F2O2 — CID 79335302

IUPAC2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal
SMILESCC(C)C(C=O)=Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H14F2O2/c1-9(2)11(8-16)7-10-3-5-12(6-4-10)17-13(14)15/h3-9,13H,1-2H3
InChIKeySMNANNMZAKMQOK-UHFFFAOYSA-N
MW240.25 g/mol
LogP3.53
Rot. Bonds5

About 2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal

2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal (PubChem CID 79335302) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal
PubChem CID79335302
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal
SMILESCC(C)C(C=O)=Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H14F2O2/c1-9(2)11(8-16)7-10-3-5-12(6-4-10)17-13(14)15/h3-9,13H,1-2H3
InChIKeySMNANNMZAKMQOK-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide
CID 79335180
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal
CID 79335188
4-(2-formyl-3-methylbut-1-enyl)benzamide
CID 79334508
4-(difluoromethoxy)benzaldehyde
CID 2736986
(2E)-3-methyl-2-(pyridin-4-ylmethylidene)butanal
CID 82111379
2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide
CID 5001676
methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 78906321
(Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 135238889
(2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid
CID 13118566
(Z)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N,N-diethylprop-2-enamide
CID 2314698
(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid
CID 94426491
3-[4-(difluoromethoxy)phenyl]prop-2-en-1-ol
CID 79335695

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal?
The IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal (CID 79335302) is 2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal.
What is the SMILES notation for 2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal?
The canonical SMILES for 2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal is CC(C)C(C=O)=Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal?
The InChIKey is SMNANNMZAKMQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2/c1-9(2)11(8-16)7-10-3-5-12(6-4-10)17-13(14)15/h3-9,13H,1-2H3.
What are the key properties of 2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal?
2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal has a molecular weight of 240.25 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal is sourced from PubChem (CID 79335302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).