2-aminoacetic acid;3,5-bis(trifluoromethyl)benzaldehyde

C11H9F6NO3 — CID 23295583

IUPAC2-aminoacetic acid;3,5-bis(trifluoromethyl)benzaldehyde
SMILESNCC(=O)O.O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C9H4F6O.C2H5NO2/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15;3-1-2(4)5/h1-4H;1,3H2,(H,4,5)
InChIKeyFPBDXZPLQWYFOX-UHFFFAOYSA-N
MW317.19 g/mol
LogP2.57
Rot. Bonds2

About 2-aminoacetic acid;3,5-bis(trifluoromethyl)benzaldehyde

2-aminoacetic acid;3,5-bis(trifluoromethyl)benzaldehyde (PubChem CID 23295583) has the molecular formula C11H9F6NO3 and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-aminoacetic acid;3,5-bis(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-aminoacetic acid;3,5-bis(trifluoromethyl)benzaldehyde
PubChem CID23295583
Molecular FormulaC11H9F6NO3
Molecular Weight317.19 g/mol
Exact Mass317.05
IUPAC Name2-aminoacetic acid;3,5-bis(trifluoromethyl)benzaldehyde
SMILESNCC(=O)O.O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C9H4F6O.C2H5NO2/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15;3-1-2(4)5/h1-4H;1,3H2,(H,4,5)
InChIKeyFPBDXZPLQWYFOX-UHFFFAOYSA-N
XLogP2.57
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 52.57
H-Bond Donors ≤ 52
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 2-aminoacetic acid;3,5-bis(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-aminoacetic acid;3,5-bis(trifluoromethyl)benzaldehyde (CID 23295583) is 2-aminoacetic acid;3,5-bis(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-aminoacetic acid;3,5-bis(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-aminoacetic acid;3,5-bis(trifluoromethyl)benzaldehyde is NCC(=O)O.O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-aminoacetic acid;3,5-bis(trifluoromethyl)benzaldehyde?
The InChIKey is FPBDXZPLQWYFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6O.C2H5NO2/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15;3-1-2(4)5/h1-4H;1,3H2,(H,4,5).
What are the key properties of 2-aminoacetic acid;3,5-bis(trifluoromethyl)benzaldehyde?
2-aminoacetic acid;3,5-bis(trifluoromethyl)benzaldehyde has a molecular weight of 317.19 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;3,5-bis(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 23295583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).