7-[5-amino-2-(trifluoromethyl)phenyl]-2-ethylidenehept-3-enal

C16H18F3NO — CID 123487155

IUPAC7-[5-amino-2-(trifluoromethyl)phenyl]-2-ethylidenehept-3-enal
SMILESCC=C(C=O)C=CCCCc1cc(N)ccc1C(F)(F)F
InChIInChI=1S/C16H18F3NO/c1-2-12(11-21)6-4-3-5-7-13-10-14(20)8-9-15(13)16(17,18)19/h2,4,6,8-11H,3,5,7,20H2,1H3
InChIKeyRFRZBYJHFXUOTI-UHFFFAOYSA-N
MW297.32 g/mol
LogP4.31
Rot. Bonds6

About 7-[5-amino-2-(trifluoromethyl)phenyl]-2-ethylidenehept-3-enal

7-[5-amino-2-(trifluoromethyl)phenyl]-2-ethylidenehept-3-enal (PubChem CID 123487155) has the molecular formula C16H18F3NO and a molecular weight of 297.32 g/mol. Its IUPAC name is 7-[5-amino-2-(trifluoromethyl)phenyl]-2-ethylidenehept-3-enal.

Molecular Properties

Compound Name7-[5-amino-2-(trifluoromethyl)phenyl]-2-ethylidenehept-3-enal
PubChem CID123487155
Molecular FormulaC16H18F3NO
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name7-[5-amino-2-(trifluoromethyl)phenyl]-2-ethylidenehept-3-enal
SMILESCC=C(C=O)C=CCCCc1cc(N)ccc1C(F)(F)F
InChIInChI=1S/C16H18F3NO/c1-2-12(11-21)6-4-3-5-7-13-10-14(20)8-9-15(13)16(17,18)19/h2,4,6,8-11H,3,5,7,20H2,1H3
InChIKeyRFRZBYJHFXUOTI-UHFFFAOYSA-N
XLogP4.31
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[5-amino-2-(trifluoromethyl)phenyl]-2-ethylidenehept-3-enal?
The IUPAC name of 7-[5-amino-2-(trifluoromethyl)phenyl]-2-ethylidenehept-3-enal (CID 123487155) is 7-[5-amino-2-(trifluoromethyl)phenyl]-2-ethylidenehept-3-enal.
What is the SMILES notation for 7-[5-amino-2-(trifluoromethyl)phenyl]-2-ethylidenehept-3-enal?
The canonical SMILES for 7-[5-amino-2-(trifluoromethyl)phenyl]-2-ethylidenehept-3-enal is CC=C(C=O)C=CCCCc1cc(N)ccc1C(F)(F)F.
What is the InChIKey of 7-[5-amino-2-(trifluoromethyl)phenyl]-2-ethylidenehept-3-enal?
The InChIKey is RFRZBYJHFXUOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO/c1-2-12(11-21)6-4-3-5-7-13-10-14(20)8-9-15(13)16(17,18)19/h2,4,6,8-11H,3,5,7,20H2,1H3.
What are the key properties of 7-[5-amino-2-(trifluoromethyl)phenyl]-2-ethylidenehept-3-enal?
7-[5-amino-2-(trifluoromethyl)phenyl]-2-ethylidenehept-3-enal has a molecular weight of 297.32 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-amino-2-(trifluoromethyl)phenyl]-2-ethylidenehept-3-enal is sourced from PubChem (CID 123487155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).