3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal

C11H12F3NO — CID 91884199

IUPAC3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal
SMILESCC(C=O)Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C11H12F3NO/c1-7(6-16)4-8-2-3-9(15)5-10(8)11(12,13)14/h2-3,5-7H,4,15H2,1H3
InChIKeyYQHXKJFSVUUNFI-UHFFFAOYSA-N
MW231.22 g/mol
LogP2.67
Rot. Bonds3

About 3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal

3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal (PubChem CID 91884199) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal.

Molecular Properties

Compound Name3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal
PubChem CID91884199
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal
SMILESCC(C=O)Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C11H12F3NO/c1-7(6-16)4-8-2-3-9(15)5-10(8)11(12,13)14/h2-3,5-7H,4,15H2,1H3
InChIKeyYQHXKJFSVUUNFI-UHFFFAOYSA-N
XLogP2.67
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal?
The IUPAC name of 3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal (CID 91884199) is 3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal.
What is the SMILES notation for 3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal?
The canonical SMILES for 3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal is CC(C=O)Cc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal?
The InChIKey is YQHXKJFSVUUNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-7(6-16)4-8-2-3-9(15)5-10(8)11(12,13)14/h2-3,5-7H,4,15H2,1H3.
What are the key properties of 3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal?
3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal has a molecular weight of 231.22 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal is sourced from PubChem (CID 91884199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).