3-(2,4,5-trifluoro-3-methoxyphenyl)propanal

C10H9F3O2 — CID 117117805

IUPAC3-(2,4,5-trifluoro-3-methoxyphenyl)propanal
SMILESCOc1c(F)c(F)cc(CCC=O)c1F
InChIInChI=1S/C10H9F3O2/c1-15-10-8(12)6(3-2-4-14)5-7(11)9(10)13/h4-5H,2-3H2,1H3
InChIKeyWLELXVRSLANGQN-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.24
Rot. Bonds4

About 3-(2,4,5-trifluoro-3-methoxyphenyl)propanal

3-(2,4,5-trifluoro-3-methoxyphenyl)propanal (PubChem CID 117117805) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is 3-(2,4,5-trifluoro-3-methoxyphenyl)propanal.

Molecular Properties

Compound Name3-(2,4,5-trifluoro-3-methoxyphenyl)propanal
PubChem CID117117805
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name3-(2,4,5-trifluoro-3-methoxyphenyl)propanal
SMILESCOc1c(F)c(F)cc(CCC=O)c1F
InChIInChI=1S/C10H9F3O2/c1-15-10-8(12)6(3-2-4-14)5-7(11)9(10)13/h4-5H,2-3H2,1H3
InChIKeyWLELXVRSLANGQN-UHFFFAOYSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2,4,5-trifluoro-3-methoxybenzene
CID 130384475
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3-(2,5-difluoro-4-methoxyphenyl)propanal
CID 73014070
3-(5-bromo-2,3-difluoro-6-methoxyphenyl)propanal
CID 117447246
3-(5-fluoro-2-methoxy-3-methylphenyl)propanal
CID 117286131
3-[3-(aminomethyl)-2,4,5-trifluorophenyl]propanal
CID 174978085
3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanal
CID 117328595
3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal
CID 117406402
2,4,5-trifluoro-3-methoxybenzoyl chloride
CID 2775281
3-(3-bromo-2,5-dimethoxyphenyl)propanal
CID 117434967
1,2,4-trifluoro-3,5-dimethoxybenzene
CID 10535733
4-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]piperidine
CID 117117929

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trifluoro-3-methoxyphenyl)propanal?
The IUPAC name of 3-(2,4,5-trifluoro-3-methoxyphenyl)propanal (CID 117117805) is 3-(2,4,5-trifluoro-3-methoxyphenyl)propanal.
What is the SMILES notation for 3-(2,4,5-trifluoro-3-methoxyphenyl)propanal?
The canonical SMILES for 3-(2,4,5-trifluoro-3-methoxyphenyl)propanal is COc1c(F)c(F)cc(CCC=O)c1F.
What is the InChIKey of 3-(2,4,5-trifluoro-3-methoxyphenyl)propanal?
The InChIKey is WLELXVRSLANGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c1-15-10-8(12)6(3-2-4-14)5-7(11)9(10)13/h4-5H,2-3H2,1H3.
What are the key properties of 3-(2,4,5-trifluoro-3-methoxyphenyl)propanal?
3-(2,4,5-trifluoro-3-methoxyphenyl)propanal has a molecular weight of 218.17 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trifluoro-3-methoxyphenyl)propanal is sourced from PubChem (CID 117117805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).