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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Related Compounds

3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropanal
CID 142387180
3,3-difluoro-3-(4-methoxyphenyl)propanal
CID 105452631
3,3-difluoro-3-(3-methylphenyl)propanal
CID 105440977
4-(1,1-difluorobut-3-enyl)-2-methoxy-1-methylbenzene
CID 162555196
[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methanamine;hydrochloride
CID 168665249
4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzaldehyde
CID 139492788
1-methoxy-4-(4-methylphenyl)-2,3-bis(trifluoromethyl)benzene
CID 162548604
2-[4-(2-methoxy-5-methylphenyl)phenyl]-2-methylpropanoic acid
CID 82039191
4-methoxy-3-(4-methylphenyl)benzaldehyde
CID 82038833
[5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methoxyphenyl]methyl-trimethylazanium
CID 88916249
5-methoxy-2-[4-(trifluoromethyl)phenyl]benzaldehyde
CID 103694158
2-[5-fluoro-2-(4-fluorophenyl)phenyl]acetic acid;2-[5-fluoro-2-(4-methoxyphenyl)phenyl]acetic acid;2-[5-fluoro-2-(4-methylphenyl)phenyl]acetic acid;2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 158442146

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).