3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal

C11H9F5O — CID 134621169

IUPAC3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal
SMILESO=CCCc1cccc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C11H9F5O/c12-10(13)9-7(4-2-6-17)3-1-5-8(9)11(14,15)16/h1,3,5-6,10H,2,4H2
InChIKeyMULYSFJPVDMSAI-UHFFFAOYSA-N
MW252.18 g/mol
LogP3.77
Rot. Bonds4

About 3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal

3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal (PubChem CID 134621169) has the molecular formula C11H9F5O and a molecular weight of 252.18 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal.

Molecular Properties

Compound Name3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal
PubChem CID134621169
Molecular FormulaC11H9F5O
Molecular Weight252.18 g/mol
Exact Mass252.06
IUPAC Name3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal
SMILESO=CCCc1cccc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C11H9F5O/c12-10(13)9-7(4-2-6-17)3-1-5-8(9)11(14,15)16/h1,3,5-6,10H,2,4H2
InChIKeyMULYSFJPVDMSAI-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 53.77
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-[2-(difluoromethyl)-3-iodophenyl]propanal
CID 134621173
3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal
CID 117287739
3-[2-hydroxy-6-(trifluoromethyl)phenyl]propanal
CID 117310513
3-[3-chloro-2-(1-fluoroethyl)phenyl]propanal
CID 117305936
2-fluoro-3-[2-(trifluoromethyl)phenyl]propanal
CID 105475140
3-[2-(trifluoromethylsulfanyl)phenyl]propanal
CID 166641171
3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanal
CID 117335856
3-[2-methyl-6-(trifluoromethyl)phenyl]butanal
CID 117332264
2-(difluoromethyl)-1-nitro-3-(trifluoromethyl)benzene
CID 46311753
4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 161321713
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
3-[2-(difluoromethoxy)-3-hydroxyphenyl]propanal
CID 134621112

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal?
The IUPAC name of 3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal (CID 134621169) is 3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal.
What is the SMILES notation for 3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal?
The canonical SMILES for 3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal is O=CCCc1cccc(C(F)(F)F)c1C(F)F.
What is the InChIKey of 3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal?
The InChIKey is MULYSFJPVDMSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O/c12-10(13)9-7(4-2-6-17)3-1-5-8(9)11(14,15)16/h1,3,5-6,10H,2,4H2.
What are the key properties of 3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal?
3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal has a molecular weight of 252.18 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal is sourced from PubChem (CID 134621169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).