(E)-1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one

C8H6Cl3F3N4O2 — CID 153366827

IUPAC(E)-1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one
SMILESCO/C(=C/C(=O)C(Cl)(Cl)Cl)Cn1nnc(C(F)(F)F)n1
InChIInChI=1S/C8H6Cl3F3N4O2/c1-20-4(2-5(19)7(9,10)11)3-18-16-6(15-17-18)8(12,13)14/h2H,3H2,1H3/b4-2+
InChIKeyPSPQXPXPWQSLQX-DUXPYHPUSA-N
MW353.52 g/mol
LogP2.16
Rot. Bonds4

About (E)-1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one

(E)-1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one (PubChem CID 153366827) has the molecular formula C8H6Cl3F3N4O2 and a molecular weight of 353.52 g/mol. Its IUPAC name is (E)-1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one
PubChem CID153366827
Molecular FormulaC8H6Cl3F3N4O2
Molecular Weight353.52 g/mol
Exact Mass351.95
IUPAC Name(E)-1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one
SMILESCO/C(=C/C(=O)C(Cl)(Cl)Cl)Cn1nnc(C(F)(F)F)n1
InChIInChI=1S/C8H6Cl3F3N4O2/c1-20-4(2-5(19)7(9,10)11)3-18-16-6(15-17-18)8(12,13)14/h2H,3H2,1H3/b4-2+
InChIKeyPSPQXPXPWQSLQX-DUXPYHPUSA-N
XLogP2.16
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.52
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1,1-Trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one
CID 151511750
(Z)-1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one
CID 156193350

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one?
The IUPAC name of (E)-1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one (CID 153366827) is (E)-1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one is CO/C(=C/C(=O)C(Cl)(Cl)Cl)Cn1nnc(C(F)(F)F)n1.
What is the InChIKey of (E)-1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one?
The InChIKey is PSPQXPXPWQSLQX-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H6Cl3F3N4O2/c1-20-4(2-5(19)7(9,10)11)3-18-16-6(15-17-18)8(12,13)14/h2H,3H2,1H3/b4-2+.
What are the key properties of (E)-1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one?
(E)-1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one has a molecular weight of 353.52 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one is sourced from PubChem (CID 153366827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).