3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal

C10H8F3NO — CID 169459602

IUPAC3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal
SMILESNc1ccc(C(F)(F)F)c(C=CC=O)c1
InChIInChI=1S/C10H8F3NO/c11-10(12,13)9-4-3-8(14)6-7(9)2-1-5-15/h1-6H,14H2
InChIKeyKXKLCMYUMBTJDG-UHFFFAOYSA-N
MW215.17 g/mol
LogP2.50
Rot. Bonds2

About 3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal

3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal (PubChem CID 169459602) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is 3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal
PubChem CID169459602
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal
SMILESNc1ccc(C(F)(F)F)c(C=CC=O)c1
InChIInChI=1S/C10H8F3NO/c11-10(12,13)9-4-3-8(14)6-7(9)2-1-5-15/h1-6H,14H2
InChIKeyKXKLCMYUMBTJDG-UHFFFAOYSA-N
XLogP2.50
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 52.50
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal?
The IUPAC name of 3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal (CID 169459602) is 3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal.
What is the SMILES notation for 3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal?
The canonical SMILES for 3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal is Nc1ccc(C(F)(F)F)c(C=CC=O)c1.
What is the InChIKey of 3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal?
The InChIKey is KXKLCMYUMBTJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO/c11-10(12,13)9-4-3-8(14)6-7(9)2-1-5-15/h1-6H,14H2.
What are the key properties of 3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal?
3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal has a molecular weight of 215.17 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal is sourced from PubChem (CID 169459602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).