(E)-3-[5-fluoro-3-(trifluoromethylamino)cyclohexa-1,5-dien-1-yl]prop-2-enal

C10H9F4NO — CID 155108238

IUPAC(E)-3-[5-fluoro-3-(trifluoromethylamino)cyclohexa-1,5-dien-1-yl]prop-2-enal
SMILESO=C/C=C/C1=CC(NC(F)(F)F)CC(F)=C1
InChIInChI=1S/C10H9F4NO/c11-8-4-7(2-1-3-16)5-9(6-8)15-10(12,13)14/h1-5,9,15H,6H2/b2-1+
InChIKeyRCEFGWWGCAQLBM-OWOJBTEDSA-N
MW235.18 g/mol
LogP2.40
Rot. Bonds3

About (E)-3-[5-fluoro-3-(trifluoromethylamino)cyclohexa-1,5-dien-1-yl]prop-2-enal

(E)-3-[5-fluoro-3-(trifluoromethylamino)cyclohexa-1,5-dien-1-yl]prop-2-enal (PubChem CID 155108238) has the molecular formula C10H9F4NO and a molecular weight of 235.18 g/mol. Its IUPAC name is (E)-3-[5-fluoro-3-(trifluoromethylamino)cyclohexa-1,5-dien-1-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[5-fluoro-3-(trifluoromethylamino)cyclohexa-1,5-dien-1-yl]prop-2-enal
PubChem CID155108238
Molecular FormulaC10H9F4NO
Molecular Weight235.18 g/mol
Exact Mass235.06
IUPAC Name(E)-3-[5-fluoro-3-(trifluoromethylamino)cyclohexa-1,5-dien-1-yl]prop-2-enal
SMILESO=C/C=C/C1=CC(NC(F)(F)F)CC(F)=C1
InChIInChI=1S/C10H9F4NO/c11-8-4-7(2-1-3-16)5-9(6-8)15-10(12,13)14/h1-5,9,15H,6H2/b2-1+
InChIKeyRCEFGWWGCAQLBM-OWOJBTEDSA-N
XLogP2.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.18
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-3-(trifluoromethylamino)cyclohexa-1,5-dien-1-yl]prop-2-enal?
The IUPAC name of (E)-3-[5-fluoro-3-(trifluoromethylamino)cyclohexa-1,5-dien-1-yl]prop-2-enal (CID 155108238) is (E)-3-[5-fluoro-3-(trifluoromethylamino)cyclohexa-1,5-dien-1-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[5-fluoro-3-(trifluoromethylamino)cyclohexa-1,5-dien-1-yl]prop-2-enal?
The canonical SMILES for (E)-3-[5-fluoro-3-(trifluoromethylamino)cyclohexa-1,5-dien-1-yl]prop-2-enal is O=C/C=C/C1=CC(NC(F)(F)F)CC(F)=C1.
What is the InChIKey of (E)-3-[5-fluoro-3-(trifluoromethylamino)cyclohexa-1,5-dien-1-yl]prop-2-enal?
The InChIKey is RCEFGWWGCAQLBM-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H9F4NO/c11-8-4-7(2-1-3-16)5-9(6-8)15-10(12,13)14/h1-5,9,15H,6H2/b2-1+.
What are the key properties of (E)-3-[5-fluoro-3-(trifluoromethylamino)cyclohexa-1,5-dien-1-yl]prop-2-enal?
(E)-3-[5-fluoro-3-(trifluoromethylamino)cyclohexa-1,5-dien-1-yl]prop-2-enal has a molecular weight of 235.18 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-3-(trifluoromethylamino)cyclohexa-1,5-dien-1-yl]prop-2-enal is sourced from PubChem (CID 155108238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).