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

C8H6Cl3F3N4O2 — CID 151511750

IUPAC1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one
SMILESCOC(=CC(=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
InChIKeyPSPQXPXPWQSLQX-UHFFFAOYSA-N
MW353.52 g/mol
LogP2.16
Rot. Bonds4

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

1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one (PubChem CID 151511750) has the molecular formula C8H6Cl3F3N4O2 and a molecular weight of 353.52 g/mol. Its IUPAC name is 1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one
PubChem CID151511750
Molecular FormulaC8H6Cl3F3N4O2
Molecular Weight353.52 g/mol
Exact Mass351.95
IUPAC Name1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one
SMILESCOC(=CC(=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
InChIKeyPSPQXPXPWQSLQX-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one?
The IUPAC name of 1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one (CID 151511750) is 1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one.
What is the SMILES notation for 1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one?
The canonical SMILES for 1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one is COC(=CC(=O)C(Cl)(Cl)Cl)Cn1nnc(C(F)(F)F)n1.
What is the InChIKey of 1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one?
The InChIKey is PSPQXPXPWQSLQX-UHFFFAOYSA-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.
What are the key properties of 1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one?
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 1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one is sourced from PubChem (CID 151511750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).