3-(difluoromethyl)-2-(3-oxopropyl)benzaldehyde

C11H10F2O2 — CID 118809362

IUPAC3-(difluoromethyl)-2-(3-oxopropyl)benzaldehyde
SMILESO=CCCc1c(C=O)cccc1C(F)F
InChIInChI=1S/C11H10F2O2/c12-11(13)10-4-1-3-8(7-15)9(10)5-2-6-14/h1,3-4,6-7,11H,2,5H2
InChIKeySYPSWIAWGGCYHW-UHFFFAOYSA-N
MW212.20 g/mol
LogP2.57
Rot. Bonds5

About 3-(difluoromethyl)-2-(3-oxopropyl)benzaldehyde

3-(difluoromethyl)-2-(3-oxopropyl)benzaldehyde (PubChem CID 118809362) has the molecular formula C11H10F2O2 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-(difluoromethyl)-2-(3-oxopropyl)benzaldehyde.

Molecular Properties

Compound Name3-(difluoromethyl)-2-(3-oxopropyl)benzaldehyde
PubChem CID118809362
Molecular FormulaC11H10F2O2
Molecular Weight212.20 g/mol
Exact Mass212.06
IUPAC Name3-(difluoromethyl)-2-(3-oxopropyl)benzaldehyde
SMILESO=CCCc1c(C=O)cccc1C(F)F
InChIInChI=1S/C11H10F2O2/c12-11(13)10-4-1-3-8(7-15)9(10)5-2-6-14/h1,3-4,6-7,11H,2,5H2
InChIKeySYPSWIAWGGCYHW-UHFFFAOYSA-N
XLogP2.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(difluoromethyl)-2-hydroxyphenyl]propanal
CID 134621601
2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid
CID 118808534
3-(2,6-dimethylphenyl)propanal
CID 73014071
2-(difluoromethyl)-6-hydroxybenzaldehyde
CID 84654276
2-(difluoromethyl)-6-fluorobenzaldehyde
CID 84654806
3-[2-chloro-6-(difluoromethoxy)phenyl]propanal
CID 134621463
3-[2-(difluoromethyl)-3-iodophenyl]propanal
CID 134621173
3-[3-bromo-4-(difluoromethyl)phenyl]propanal
CID 117411661
3-[2-(difluoromethyl)phenyl]butanal
CID 117287781
2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid
CID 134657702
2-ethoxybenzene-1,3-dicarbaldehyde
CID 15757941
3-[4-(difluoromethyl)-3-ethylphenyl]propanal
CID 118801356

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-2-(3-oxopropyl)benzaldehyde?
The IUPAC name of 3-(difluoromethyl)-2-(3-oxopropyl)benzaldehyde (CID 118809362) is 3-(difluoromethyl)-2-(3-oxopropyl)benzaldehyde.
What is the SMILES notation for 3-(difluoromethyl)-2-(3-oxopropyl)benzaldehyde?
The canonical SMILES for 3-(difluoromethyl)-2-(3-oxopropyl)benzaldehyde is O=CCCc1c(C=O)cccc1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-2-(3-oxopropyl)benzaldehyde?
The InChIKey is SYPSWIAWGGCYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O2/c12-11(13)10-4-1-3-8(7-15)9(10)5-2-6-14/h1,3-4,6-7,11H,2,5H2.
What are the key properties of 3-(difluoromethyl)-2-(3-oxopropyl)benzaldehyde?
3-(difluoromethyl)-2-(3-oxopropyl)benzaldehyde has a molecular weight of 212.20 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-2-(3-oxopropyl)benzaldehyde is sourced from PubChem (CID 118809362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).