3-[2-iodo-3-(trifluoromethoxy)phenyl]propanal

C10H8F3IO2 — CID 134638221

IUPAC3-[2-iodo-3-(trifluoromethoxy)phenyl]propanal
SMILESO=CCCc1cccc(OC(F)(F)F)c1I
InChIInChI=1S/C10H8F3IO2/c11-10(12,13)16-8-5-1-3-7(9(8)14)4-2-6-15/h1,3,5-6H,2,4H2
InChIKeyMTKFMZHDFARSML-UHFFFAOYSA-N
MW344.07 g/mol
LogP3.32
Rot. Bonds4

About 3-[2-iodo-3-(trifluoromethoxy)phenyl]propanal

3-[2-iodo-3-(trifluoromethoxy)phenyl]propanal (PubChem CID 134638221) has the molecular formula C10H8F3IO2 and a molecular weight of 344.07 g/mol. Its IUPAC name is 3-[2-iodo-3-(trifluoromethoxy)phenyl]propanal.

Molecular Properties

Compound Name3-[2-iodo-3-(trifluoromethoxy)phenyl]propanal
PubChem CID134638221
Molecular FormulaC10H8F3IO2
Molecular Weight344.07 g/mol
Exact Mass343.95
IUPAC Name3-[2-iodo-3-(trifluoromethoxy)phenyl]propanal
SMILESO=CCCc1cccc(OC(F)(F)F)c1I
InChIInChI=1S/C10H8F3IO2/c11-10(12,13)16-8-5-1-3-7(9(8)14)4-2-6-15/h1,3,5-6H,2,4H2
InChIKeyMTKFMZHDFARSML-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.07
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2,5-bis(trifluoromethoxy)phenyl]propanal
CID 166641134
3-[2-(trifluoromethylsulfanyl)phenyl]propanal
CID 166641171
2-[2-(trifluoromethoxy)phenyl]ethyl formate
CID 87333917
1-(2-chloroethyl)-2-(trifluoromethoxy)benzene
CID 53433961
3-[3-bromo-4-(trifluoromethoxy)phenyl]propanal
CID 134621760
2-iodo-3-(trifluoromethoxy)benzenesulfonyl chloride
CID 170998339
3-[2-methoxy-5-(trifluoromethoxy)phenyl]propanal
CID 134621524
1-[2-(trifluoromethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 112803590
ethane;1-ethyl-2-(trifluoromethoxy)benzene
CID 177219375
3-[2-iodo-6-(trifluoromethylsulfanyl)phenyl]propanal
CID 134638522
2-hydroxy-2-[2-iodo-3-(trifluoromethoxy)phenyl]acetic acid
CID 170998296
3-[2-bromo-5-(trifluoromethoxy)phenyl]propanal
CID 134621395

Frequently Asked Questions

What is the IUPAC name of 3-[2-iodo-3-(trifluoromethoxy)phenyl]propanal?
The IUPAC name of 3-[2-iodo-3-(trifluoromethoxy)phenyl]propanal (CID 134638221) is 3-[2-iodo-3-(trifluoromethoxy)phenyl]propanal.
What is the SMILES notation for 3-[2-iodo-3-(trifluoromethoxy)phenyl]propanal?
The canonical SMILES for 3-[2-iodo-3-(trifluoromethoxy)phenyl]propanal is O=CCCc1cccc(OC(F)(F)F)c1I.
What is the InChIKey of 3-[2-iodo-3-(trifluoromethoxy)phenyl]propanal?
The InChIKey is MTKFMZHDFARSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3IO2/c11-10(12,13)16-8-5-1-3-7(9(8)14)4-2-6-15/h1,3,5-6H,2,4H2.
What are the key properties of 3-[2-iodo-3-(trifluoromethoxy)phenyl]propanal?
3-[2-iodo-3-(trifluoromethoxy)phenyl]propanal has a molecular weight of 344.07 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-iodo-3-(trifluoromethoxy)phenyl]propanal is sourced from PubChem (CID 134638221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).