bicyclo[3.1.1]hepta-1(6),2,4-triene;3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanal

C19H21FO2 — CID 88660908

IUPACbicyclo[3.1.1]hepta-1(6),2,4-triene;3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanal
SMILESCC(C)(C=O)COCc1ccc(F)cc1.c1cc2cc(c1)C2
InChIInChI=1S/C12H15FO2.C7H6/c1-12(2,8-14)9-15-7-10-3-5-11(13)6-4-10;1-2-6-4-7(3-1)5-6/h3-6,8H,7,9H2,1-2H3;1-4H,5H2
InChIKeyFWLBPNCQEYPEPZ-UHFFFAOYSA-N
MW300.37 g/mol
LogP4.16
Rot. Bonds5

About bicyclo[3.1.1]hepta-1(6),2,4-triene;3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanal

bicyclo[3.1.1]hepta-1(6),2,4-triene;3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanal (PubChem CID 88660908) has the molecular formula C19H21FO2 and a molecular weight of 300.37 g/mol. Its IUPAC name is bicyclo[3.1.1]hepta-1(6),2,4-triene;3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanal.

Molecular Properties

Compound Namebicyclo[3.1.1]hepta-1(6),2,4-triene;3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanal
PubChem CID88660908
Molecular FormulaC19H21FO2
Molecular Weight300.37 g/mol
Exact Mass300.15
IUPAC Namebicyclo[3.1.1]hepta-1(6),2,4-triene;3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanal
SMILESCC(C)(C=O)COCc1ccc(F)cc1.c1cc2cc(c1)C2
InChIInChI=1S/C12H15FO2.C7H6/c1-12(2,8-14)9-15-7-10-3-5-11(13)6-4-10;1-2-6-4-7(3-1)5-6/h3-6,8H,7,9H2,1-2H3;1-4H,5H2
InChIKeyFWLBPNCQEYPEPZ-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 54.16
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-fluorophenyl)-2,2-dimethylpropanal
CID 12814764
1-[(4-fluorophenyl)methoxy]-2-methylpropan-2-amine;hydrochloride
CID 67214176
3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanenitrile
CID 23151596
2-fluoro-2-methyl-3-phenylmethoxypropanal
CID 14267601
3-(2-bromo-5-fluorophenoxy)-2,2-dimethylpropanal
CID 165409834
(2R)-2-methyl-5-oxo-2-(phenylmethoxymethyl)heptanal
CID 10706614
1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene
CID 101245599
(4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 71672754
4-fluoro-N-[3-[(4-fluorophenyl)methoxymethyl]phenyl]benzenesulfonamide
CID 1490745
[4-[1-[(3-tert-butylphenyl)methoxy]-2-methylpropan-2-yl]phenyl]methanol
CID 146243336
4-[(2-dimethylsilyl-2-methylpropoxy)methyl]benzaldehyde
CID 123494845
2-amino-2-(ethoxymethyl)-3-phenylmethoxypropanal
CID 90754455

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.1]hepta-1(6),2,4-triene;3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanal?
The IUPAC name of bicyclo[3.1.1]hepta-1(6),2,4-triene;3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanal (CID 88660908) is bicyclo[3.1.1]hepta-1(6),2,4-triene;3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanal.
What is the SMILES notation for bicyclo[3.1.1]hepta-1(6),2,4-triene;3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanal?
The canonical SMILES for bicyclo[3.1.1]hepta-1(6),2,4-triene;3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanal is CC(C)(C=O)COCc1ccc(F)cc1.c1cc2cc(c1)C2.
What is the InChIKey of bicyclo[3.1.1]hepta-1(6),2,4-triene;3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanal?
The InChIKey is FWLBPNCQEYPEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2.C7H6/c1-12(2,8-14)9-15-7-10-3-5-11(13)6-4-10;1-2-6-4-7(3-1)5-6/h3-6,8H,7,9H2,1-2H3;1-4H,5H2.
What are the key properties of bicyclo[3.1.1]hepta-1(6),2,4-triene;3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanal?
bicyclo[3.1.1]hepta-1(6),2,4-triene;3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanal has a molecular weight of 300.37 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.1]hepta-1(6),2,4-triene;3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanal is sourced from PubChem (CID 88660908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).