3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal

C17H16F2O2 — CID 142387203

IUPAC3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal
SMILESCOc1cc(C(F)(F)CC=O)ccc1-c1ccc(C)cc1
InChIInChI=1S/C17H16F2O2/c1-12-3-5-13(6-4-12)15-8-7-14(11-16(15)21-2)17(18,19)9-10-20/h3-8,10-11H,9H2,1-2H3
InChIKeyCBHVUDKBZKUHFQ-UHFFFAOYSA-N
MW290.31 g/mol
LogP4.35
Rot. Bonds5

About 3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal

3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal (PubChem CID 142387203) has the molecular formula C17H16F2O2 and a molecular weight of 290.31 g/mol. Its IUPAC name is 3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal.

Molecular Properties

Compound Name3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal
PubChem CID142387203
Molecular FormulaC17H16F2O2
Molecular Weight290.31 g/mol
Exact Mass290.11
IUPAC Name3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal
SMILESCOc1cc(C(F)(F)CC=O)ccc1-c1ccc(C)cc1
InChIInChI=1S/C17H16F2O2/c1-12-3-5-13(6-4-12)15-8-7-14(11-16(15)21-2)17(18,19)9-10-20/h3-8,10-11H,9H2,1-2H3
InChIKeyCBHVUDKBZKUHFQ-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal?
The IUPAC name of 3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal (CID 142387203) is 3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal.
What is the SMILES notation for 3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal?
The canonical SMILES for 3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal is COc1cc(C(F)(F)CC=O)ccc1-c1ccc(C)cc1.
What is the InChIKey of 3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal?
The InChIKey is CBHVUDKBZKUHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O2/c1-12-3-5-13(6-4-12)15-8-7-14(11-16(15)21-2)17(18,19)9-10-20/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal?
3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal has a molecular weight of 290.31 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal is sourced from PubChem (CID 142387203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).