2-amino-3-[2-(trifluoromethyl)phenyl]propanal

C10H10F3NO — CID 18949719

IUPAC2-amino-3-[2-(trifluoromethyl)phenyl]propanal
SMILESNC(C=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C10H10F3NO/c11-10(12,13)9-4-2-1-3-7(9)5-8(14)6-15/h1-4,6,8H,5,14H2
InChIKeyVJJWCTLTPQIVBE-UHFFFAOYSA-N
MW217.19 g/mol
LogP1.77
Rot. Bonds3

About 2-amino-3-[2-(trifluoromethyl)phenyl]propanal

2-amino-3-[2-(trifluoromethyl)phenyl]propanal (PubChem CID 18949719) has the molecular formula C10H10F3NO and a molecular weight of 217.19 g/mol. Its IUPAC name is 2-amino-3-[2-(trifluoromethyl)phenyl]propanal.

Molecular Properties

Compound Name2-amino-3-[2-(trifluoromethyl)phenyl]propanal
PubChem CID18949719
Molecular FormulaC10H10F3NO
Molecular Weight217.19 g/mol
Exact Mass217.07
IUPAC Name2-amino-3-[2-(trifluoromethyl)phenyl]propanal
SMILESNC(C=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C10H10F3NO/c11-10(12,13)9-4-2-1-3-7(9)5-8(14)6-15/h1-4,6,8H,5,14H2
InChIKeyVJJWCTLTPQIVBE-UHFFFAOYSA-N
XLogP1.77
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-amino-3-[2-(trifluoromethyl)phenyl]propanal?
The IUPAC name of 2-amino-3-[2-(trifluoromethyl)phenyl]propanal (CID 18949719) is 2-amino-3-[2-(trifluoromethyl)phenyl]propanal.
What is the SMILES notation for 2-amino-3-[2-(trifluoromethyl)phenyl]propanal?
The canonical SMILES for 2-amino-3-[2-(trifluoromethyl)phenyl]propanal is NC(C=O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-amino-3-[2-(trifluoromethyl)phenyl]propanal?
The InChIKey is VJJWCTLTPQIVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO/c11-10(12,13)9-4-2-1-3-7(9)5-8(14)6-15/h1-4,6,8H,5,14H2.
What are the key properties of 2-amino-3-[2-(trifluoromethyl)phenyl]propanal?
2-amino-3-[2-(trifluoromethyl)phenyl]propanal has a molecular weight of 217.19 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(trifluoromethyl)phenyl]propanal is sourced from PubChem (CID 18949719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).