3-[3-(aminomethyl)-2,4,5-trifluorophenyl]propanal

C10H10F3NO — CID 174978085

IUPAC3-[3-(aminomethyl)-2,4,5-trifluorophenyl]propanal
SMILESNCc1c(F)c(F)cc(CCC=O)c1F
InChIInChI=1S/C10H10F3NO/c11-8-4-6(2-1-3-15)9(12)7(5-14)10(8)13/h3-4H,1-2,5,14H2
InChIKeyZEHGJQNSYVJGPA-UHFFFAOYSA-N
MW217.19 g/mol
LogP1.69
Rot. Bonds4

About 3-[3-(aminomethyl)-2,4,5-trifluorophenyl]propanal

3-[3-(aminomethyl)-2,4,5-trifluorophenyl]propanal (PubChem CID 174978085) has the molecular formula C10H10F3NO and a molecular weight of 217.19 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-2,4,5-trifluorophenyl]propanal.

Molecular Properties

Compound Name3-[3-(aminomethyl)-2,4,5-trifluorophenyl]propanal
PubChem CID174978085
Molecular FormulaC10H10F3NO
Molecular Weight217.19 g/mol
Exact Mass217.07
IUPAC Name3-[3-(aminomethyl)-2,4,5-trifluorophenyl]propanal
SMILESNCc1c(F)c(F)cc(CCC=O)c1F
InChIInChI=1S/C10H10F3NO/c11-8-4-6(2-1-3-15)9(12)7(5-14)10(8)13/h3-4H,1-2,5,14H2
InChIKeyZEHGJQNSYVJGPA-UHFFFAOYSA-N
XLogP1.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 51.69
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-2,4,5-trifluorophenyl]propanal?
The IUPAC name of 3-[3-(aminomethyl)-2,4,5-trifluorophenyl]propanal (CID 174978085) is 3-[3-(aminomethyl)-2,4,5-trifluorophenyl]propanal.
What is the SMILES notation for 3-[3-(aminomethyl)-2,4,5-trifluorophenyl]propanal?
The canonical SMILES for 3-[3-(aminomethyl)-2,4,5-trifluorophenyl]propanal is NCc1c(F)c(F)cc(CCC=O)c1F.
What is the InChIKey of 3-[3-(aminomethyl)-2,4,5-trifluorophenyl]propanal?
The InChIKey is ZEHGJQNSYVJGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO/c11-8-4-6(2-1-3-15)9(12)7(5-14)10(8)13/h3-4H,1-2,5,14H2.
What are the key properties of 3-[3-(aminomethyl)-2,4,5-trifluorophenyl]propanal?
3-[3-(aminomethyl)-2,4,5-trifluorophenyl]propanal has a molecular weight of 217.19 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-2,4,5-trifluorophenyl]propanal is sourced from PubChem (CID 174978085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).