3-amino-2-[3-chloro-5-(trifluoromethyl)phenoxy]propanal

C10H9ClF3NO2 — CID 129095094

IUPAC3-amino-2-[3-chloro-5-(trifluoromethyl)phenoxy]propanal
SMILESNCC(C=O)Oc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C10H9ClF3NO2/c11-7-1-6(10(12,13)14)2-8(3-7)17-9(4-15)5-16/h1-3,5,9H,4,15H2
InChIKeyYHVLFETZMDQZIC-UHFFFAOYSA-N
MW267.63 g/mol
LogP2.26
Rot. Bonds4

About 3-amino-2-[3-chloro-5-(trifluoromethyl)phenoxy]propanal

3-amino-2-[3-chloro-5-(trifluoromethyl)phenoxy]propanal (PubChem CID 129095094) has the molecular formula C10H9ClF3NO2 and a molecular weight of 267.63 g/mol. Its IUPAC name is 3-amino-2-[3-chloro-5-(trifluoromethyl)phenoxy]propanal.

Molecular Properties

Compound Name3-amino-2-[3-chloro-5-(trifluoromethyl)phenoxy]propanal
PubChem CID129095094
Molecular FormulaC10H9ClF3NO2
Molecular Weight267.63 g/mol
Exact Mass267.03
IUPAC Name3-amino-2-[3-chloro-5-(trifluoromethyl)phenoxy]propanal
SMILESNCC(C=O)Oc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C10H9ClF3NO2/c11-7-1-6(10(12,13)14)2-8(3-7)17-9(4-15)5-16/h1-3,5,9H,4,15H2
InChIKeyYHVLFETZMDQZIC-UHFFFAOYSA-N
XLogP2.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.63
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-chloro-5-(trifluoromethyl)phenoxy]propanal?
The IUPAC name of 3-amino-2-[3-chloro-5-(trifluoromethyl)phenoxy]propanal (CID 129095094) is 3-amino-2-[3-chloro-5-(trifluoromethyl)phenoxy]propanal.
What is the SMILES notation for 3-amino-2-[3-chloro-5-(trifluoromethyl)phenoxy]propanal?
The canonical SMILES for 3-amino-2-[3-chloro-5-(trifluoromethyl)phenoxy]propanal is NCC(C=O)Oc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-amino-2-[3-chloro-5-(trifluoromethyl)phenoxy]propanal?
The InChIKey is YHVLFETZMDQZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO2/c11-7-1-6(10(12,13)14)2-8(3-7)17-9(4-15)5-16/h1-3,5,9H,4,15H2.
What are the key properties of 3-amino-2-[3-chloro-5-(trifluoromethyl)phenoxy]propanal?
3-amino-2-[3-chloro-5-(trifluoromethyl)phenoxy]propanal has a molecular weight of 267.63 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-chloro-5-(trifluoromethyl)phenoxy]propanal is sourced from PubChem (CID 129095094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).