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

C11H13FO — CID 91884061

IUPAC3-(3-fluoro-2-methylphenyl)-2-methylpropanal
SMILESCc1c(F)cccc1CC(C)C=O
InChIInChI=1S/C11H13FO/c1-8(7-13)6-10-4-3-5-11(12)9(10)2/h3-5,7-8H,6H2,1-2H3
InChIKeyUEOOITFLAUKWBA-UHFFFAOYSA-N
MW180.22 g/mol
LogP2.51
Rot. Bonds3

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

3-(3-fluoro-2-methylphenyl)-2-methylpropanal (PubChem CID 91884061) has the molecular formula C11H13FO and a molecular weight of 180.22 g/mol. Its IUPAC name is 3-(3-fluoro-2-methylphenyl)-2-methylpropanal.

Molecular Properties

Compound Name3-(3-fluoro-2-methylphenyl)-2-methylpropanal
PubChem CID91884061
Molecular FormulaC11H13FO
Molecular Weight180.22 g/mol
Exact Mass180.10
IUPAC Name3-(3-fluoro-2-methylphenyl)-2-methylpropanal
SMILESCc1c(F)cccc1CC(C)C=O
InChIInChI=1S/C11H13FO/c1-8(7-13)6-10-4-3-5-11(12)9(10)2/h3-5,7-8H,6H2,1-2H3
InChIKeyUEOOITFLAUKWBA-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'}

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Related Compounds

(2R)-1-(3-fluoro-2-methylphenyl)propan-2-amine
CID 130795022
1-ethyl-3-fluoro-2-methylbenzene
CID 18711825
1,3-difluoro-2-methylbenzene;2-methylpropane
CID 159186577
1-(chloromethyl)-3-fluoro-2-methylbenzene
CID 53403085
CID 155731306
CID 155731306
1-ethyl-3-fluoro-2-methylbenzene;propane;1,4-xylene
CID 155712803
3-(2,3-dihydro-1-benzofuran-7-yl)-2-methylpropanal
CID 114746856
N-(3-fluoro-2-methylphenyl)formamide
CID 45090567
3-(2,3-difluorophenyl)-2-methylpropanoic acid
CID 61130457
2-(2,3-difluorophenyl)acetaldehyde
CID 22667341
2-chloro-3-(2-fluorophenyl)propanal
CID 62393370
2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid
CID 91884238

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methylphenyl)-2-methylpropanal?
The IUPAC name of 3-(3-fluoro-2-methylphenyl)-2-methylpropanal (CID 91884061) is 3-(3-fluoro-2-methylphenyl)-2-methylpropanal.
What is the SMILES notation for 3-(3-fluoro-2-methylphenyl)-2-methylpropanal?
The canonical SMILES for 3-(3-fluoro-2-methylphenyl)-2-methylpropanal is Cc1c(F)cccc1CC(C)C=O.
What is the InChIKey of 3-(3-fluoro-2-methylphenyl)-2-methylpropanal?
The InChIKey is UEOOITFLAUKWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO/c1-8(7-13)6-10-4-3-5-11(12)9(10)2/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 3-(3-fluoro-2-methylphenyl)-2-methylpropanal?
3-(3-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-(3-fluoro-2-methylphenyl)-2-methylpropanal is sourced from PubChem (CID 91884061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).