3-(4-fluorophenyl)-2,2-dimethylpropanal

C11H13FO — CID 12814764

IUPAC3-(4-fluorophenyl)-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1ccc(F)cc1
InChIInChI=1S/C11H13FO/c1-11(2,8-13)7-9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyQOGCXQRCIPLEPG-UHFFFAOYSA-N
MW180.22 g/mol
LogP2.59
Rot. Bonds3

About 3-(4-fluorophenyl)-2,2-dimethylpropanal

3-(4-fluorophenyl)-2,2-dimethylpropanal (PubChem CID 12814764) has the molecular formula C11H13FO and a molecular weight of 180.22 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2,2-dimethylpropanal
PubChem CID12814764
Molecular FormulaC11H13FO
Molecular Weight180.22 g/mol
Exact Mass180.10
IUPAC Name3-(4-fluorophenyl)-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1ccc(F)cc1
InChIInChI=1S/C11H13FO/c1-11(2,8-13)7-9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyQOGCXQRCIPLEPG-UHFFFAOYSA-N
XLogP2.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal
CID 130631347
1-(4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 58481762
3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 114834276
3-(3,4-dichlorophenyl)-2,2-dimethylpropanal
CID 14181025
1-(4-fluorophenyl)-2-methylpropan-2-amine;hydrochloride
CID 22597146
1-(4-tert-butylphenyl)-2-(4-fluorophenyl)propan-2-ol
CID 65144980
2-bromo-2-(4-fluorophenyl)propanal
CID 174941375
1-(2,2-dimethylbutyl)-4-fluorobenzene;ethane
CID 143051679
1-fluoro-4-(2,2,3-trimethylbutyl)benzene
CID 59019242
1-(2,2-dimethyl-3-nitrosopropyl)-4-fluorobenzene
CID 54242734
1-(2,2-dimethylpent-4-enyl)-4-fluorobenzene
CID 54122402
2-aminopropanal;1-(4-fluorophenyl)-N,2-dimethylpropan-2-amine
CID 163242539

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2,2-dimethylpropanal?
The IUPAC name of 3-(4-fluorophenyl)-2,2-dimethylpropanal (CID 12814764) is 3-(4-fluorophenyl)-2,2-dimethylpropanal.
What is the SMILES notation for 3-(4-fluorophenyl)-2,2-dimethylpropanal?
The canonical SMILES for 3-(4-fluorophenyl)-2,2-dimethylpropanal is CC(C)(C=O)Cc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2,2-dimethylpropanal?
The InChIKey is QOGCXQRCIPLEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO/c1-11(2,8-13)7-9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-2,2-dimethylpropanal?
3-(4-fluorophenyl)-2,2-dimethylpropanal has a molecular weight of 180.22 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2,2-dimethylpropanal is sourced from PubChem (CID 12814764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).