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

C11H13FO — CID 83683621

IUPAC2-(4-fluoro-3-methylphenyl)-2-methylpropanal
SMILESCc1cc(C(C)(C)C=O)ccc1F
InChIInChI=1S/C11H13FO/c1-8-6-9(4-5-10(8)12)11(2,3)7-13/h4-7H,1-3H3
InChIKeyKCZVTOLRTLINET-UHFFFAOYSA-N
MW180.22 g/mol
LogP2.61
Rot. Bonds2

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

2-(4-fluoro-3-methylphenyl)-2-methylpropanal (PubChem CID 83683621) has the molecular formula C11H13FO and a molecular weight of 180.22 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)-2-methylpropanal.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)-2-methylpropanal
PubChem CID83683621
Molecular FormulaC11H13FO
Molecular Weight180.22 g/mol
Exact Mass180.10
IUPAC Name2-(4-fluoro-3-methylphenyl)-2-methylpropanal
SMILESCc1cc(C(C)(C)C=O)ccc1F
InChIInChI=1S/C11H13FO/c1-8-6-9(4-5-10(8)12)11(2,3)7-13/h4-7H,1-3H3
InChIKeyKCZVTOLRTLINET-UHFFFAOYSA-N
XLogP2.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 52.61
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

2-(3,4-dimethylphenyl)-2-methylpropanal
CID 59042198
2-(4-fluoro-3-methylphenyl)propan-2-ol
CID 20785410
3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid
CID 82131952
2-amino-2-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
CID 82129155
(2S)-2-(4-fluoro-3-methylphenyl)butan-2-ol
CID 94601210
2-(4-fluoro-3-methylphenyl)-3-methylbutan-2-ol
CID 62786947
(2R)-2-(4-fluoro-3-methylphenyl)butan-2-ol
CID 94601211
2-(4-fluoro-3-methylphenyl)butan-2-amine
CID 62791443
2-(4-fluoro-3-methylphenyl)-2-methylpropanehydrazide
CID 116843969
[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]carbamic acid
CID 115171370
N'-[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]-N-methylethane-1,2-diamine
CID 115196149
5-(1,1-difluoroethyl)-2-(4-fluoro-3-methylphenyl)-1,3-dimethylbenzene
CID 156728260

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylphenyl)-2-methylpropanal?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)-2-methylpropanal (CID 83683621) is 2-(4-fluoro-3-methylphenyl)-2-methylpropanal.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)-2-methylpropanal?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)-2-methylpropanal is Cc1cc(C(C)(C)C=O)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)-2-methylpropanal?
The InChIKey is KCZVTOLRTLINET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO/c1-8-6-9(4-5-10(8)12)11(2,3)7-13/h4-7H,1-3H3.
What are the key properties of 2-(4-fluoro-3-methylphenyl)-2-methylpropanal?
2-(4-fluoro-3-methylphenyl)-2-methylpropanal has a molecular weight of 180.22 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)-2-methylpropanal is sourced from PubChem (CID 83683621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).