3-(4-fluoro-2-methylphenyl)-2-methylpropanal

C11H13FO — CID 64665995

IUPAC3-(4-fluoro-2-methylphenyl)-2-methylpropanal
SMILESCc1cc(F)ccc1CC(C)C=O
InChIInChI=1S/C11H13FO/c1-8(7-13)5-10-3-4-11(12)6-9(10)2/h3-4,6-8H,5H2,1-2H3
InChIKeyQKTIBLRCLFCTEB-UHFFFAOYSA-N
MW180.22 g/mol
LogP2.51
Rot. Bonds3

About 3-(4-fluoro-2-methylphenyl)-2-methylpropanal

3-(4-fluoro-2-methylphenyl)-2-methylpropanal (PubChem CID 64665995) has the molecular formula C11H13FO and a molecular weight of 180.22 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)-2-methylpropanal.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)-2-methylpropanal
PubChem CID64665995
Molecular FormulaC11H13FO
Molecular Weight180.22 g/mol
Exact Mass180.10
IUPAC Name3-(4-fluoro-2-methylphenyl)-2-methylpropanal
SMILESCc1cc(F)ccc1CC(C)C=O
InChIInChI=1S/C11H13FO/c1-8(7-13)5-10-3-4-11(12)6-9(10)2/h3-4,6-8H,5H2,1-2H3
InChIKeyQKTIBLRCLFCTEB-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(4-fluoro-2-methylphenyl)-2-methylpropanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluoro-2-methylphenyl)propan-2-ol
CID 91636360
1-(3-bromo-2-methylpropyl)-4-fluoro-2-methylbenzene
CID 64671392
ethane;1-ethyl-4-fluoro-2-methylbenzene
CID 143471886
2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one
CID 62393913
3-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-2-one
CID 114346459
3-(4-fluoro-2-methylphenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 64664397
5-(4-fluoro-2-methylphenyl)-4-methylpentan-2-amine
CID 114349415
1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene
CID 114349908
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
N-ethyl-2-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine
CID 114348792
3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid
CID 91884220
N-[(4-fluoro-2-methylphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64570448

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)-2-methylpropanal?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)-2-methylpropanal (CID 64665995) is 3-(4-fluoro-2-methylphenyl)-2-methylpropanal.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)-2-methylpropanal?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)-2-methylpropanal is Cc1cc(F)ccc1CC(C)C=O.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)-2-methylpropanal?
The InChIKey is QKTIBLRCLFCTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO/c1-8(7-13)5-10-3-4-11(12)6-9(10)2/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 3-(4-fluoro-2-methylphenyl)-2-methylpropanal?
3-(4-fluoro-2-methylphenyl)-2-methylpropanal has a molecular weight of 180.22 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenyl)-2-methylpropanal is sourced from PubChem (CID 64665995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).