3-(1-fluoro-2-methylpropyl)benzaldehyde

C11H13FO — CID 83856184

IUPAC3-(1-fluoro-2-methylpropyl)benzaldehyde
SMILESCC(C)C(F)c1cccc(C=O)c1
InChIInChI=1S/C11H13FO/c1-8(2)11(12)10-5-3-4-9(6-10)7-13/h3-8,11H,1-2H3
InChIKeyDYWMDHLUICHPMT-UHFFFAOYSA-N
MW180.22 g/mol
LogP3.17
Rot. Bonds3

About 3-(1-fluoro-2-methylpropyl)benzaldehyde

3-(1-fluoro-2-methylpropyl)benzaldehyde (PubChem CID 83856184) has the molecular formula C11H13FO and a molecular weight of 180.22 g/mol. Its IUPAC name is 3-(1-fluoro-2-methylpropyl)benzaldehyde.

Molecular Properties

Compound Name3-(1-fluoro-2-methylpropyl)benzaldehyde
PubChem CID83856184
Molecular FormulaC11H13FO
Molecular Weight180.22 g/mol
Exact Mass180.10
IUPAC Name3-(1-fluoro-2-methylpropyl)benzaldehyde
SMILESCC(C)C(F)c1cccc(C=O)c1
InChIInChI=1S/C11H13FO/c1-8(2)11(12)10-5-3-4-9(6-10)7-13/h3-8,11H,1-2H3
InChIKeyDYWMDHLUICHPMT-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
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-(1-fluoroethyl)benzaldehyde
CID 83856182
3-(4-oxobutan-2-yl)benzaldehyde
CID 174605673
3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde
CID 115019110
3-[chloro-(3-formylphenyl)methyl]benzaldehyde
CID 57015313
3-pentan-2-ylbenzaldehyde
CID 139685912
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
3-(1-bromo-2-oxoethyl)benzaldehyde
CID 174741180
3-[cyclopentyl(fluoro)methyl]benzaldehyde
CID 115024667
3-(1-pyridin-3-ylethyl)benzaldehyde
CID 174510753
piperidine;3-propan-2-ylbenzaldehyde
CID 144804603
3-(1-pyrrolidin-3-ylethyl)benzaldehyde
CID 115023129
3-(3-formylphenyl)-2,3-dihydroxypropanenitrile
CID 171869851

Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoro-2-methylpropyl)benzaldehyde?
The IUPAC name of 3-(1-fluoro-2-methylpropyl)benzaldehyde (CID 83856184) is 3-(1-fluoro-2-methylpropyl)benzaldehyde.
What is the SMILES notation for 3-(1-fluoro-2-methylpropyl)benzaldehyde?
The canonical SMILES for 3-(1-fluoro-2-methylpropyl)benzaldehyde is CC(C)C(F)c1cccc(C=O)c1.
What is the InChIKey of 3-(1-fluoro-2-methylpropyl)benzaldehyde?
The InChIKey is DYWMDHLUICHPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO/c1-8(2)11(12)10-5-3-4-9(6-10)7-13/h3-8,11H,1-2H3.
What are the key properties of 3-(1-fluoro-2-methylpropyl)benzaldehyde?
3-(1-fluoro-2-methylpropyl)benzaldehyde has a molecular weight of 180.22 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoro-2-methylpropyl)benzaldehyde is sourced from PubChem (CID 83856184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).