3,4,4-trifluorobut-3-enyl 2-(4,5-dichloroimidazol-1-yl)acetate

C9H7Cl2F3N2O2 — CID 163220335

IUPAC3,4,4-trifluorobut-3-enyl 2-(4,5-dichloroimidazol-1-yl)acetate
SMILESO=C(Cn1cnc(Cl)c1Cl)OCCC(F)=C(F)F
InChIInChI=1S/C9H7Cl2F3N2O2/c10-7-8(11)16(4-15-7)3-6(17)18-2-1-5(12)9(13)14/h4H,1-3H2
InChIKeyQZTHJCCGALSBKR-UHFFFAOYSA-N
MW303.07 g/mol
LogP3.20
Rot. Bonds5

About 3,4,4-trifluorobut-3-enyl 2-(4,5-dichloroimidazol-1-yl)acetate

3,4,4-trifluorobut-3-enyl 2-(4,5-dichloroimidazol-1-yl)acetate (PubChem CID 163220335) has the molecular formula C9H7Cl2F3N2O2 and a molecular weight of 303.07 g/mol. Its IUPAC name is 3,4,4-trifluorobut-3-enyl 2-(4,5-dichloroimidazol-1-yl)acetate.

Molecular Properties

Compound Name3,4,4-trifluorobut-3-enyl 2-(4,5-dichloroimidazol-1-yl)acetate
PubChem CID163220335
Molecular FormulaC9H7Cl2F3N2O2
Molecular Weight303.07 g/mol
Exact Mass301.98
IUPAC Name3,4,4-trifluorobut-3-enyl 2-(4,5-dichloroimidazol-1-yl)acetate
SMILESO=C(Cn1cnc(Cl)c1Cl)OCCC(F)=C(F)F
InChIInChI=1S/C9H7Cl2F3N2O2/c10-7-8(11)16(4-15-7)3-6(17)18-2-1-5(12)9(13)14/h4H,1-3H2
InChIKeyQZTHJCCGALSBKR-UHFFFAOYSA-N
XLogP3.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.07
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluorobut-3-enyl 2-(4,5-dichloroimidazol-1-yl)acetate?
The IUPAC name of 3,4,4-trifluorobut-3-enyl 2-(4,5-dichloroimidazol-1-yl)acetate (CID 163220335) is 3,4,4-trifluorobut-3-enyl 2-(4,5-dichloroimidazol-1-yl)acetate.
What is the SMILES notation for 3,4,4-trifluorobut-3-enyl 2-(4,5-dichloroimidazol-1-yl)acetate?
The canonical SMILES for 3,4,4-trifluorobut-3-enyl 2-(4,5-dichloroimidazol-1-yl)acetate is O=C(Cn1cnc(Cl)c1Cl)OCCC(F)=C(F)F.
What is the InChIKey of 3,4,4-trifluorobut-3-enyl 2-(4,5-dichloroimidazol-1-yl)acetate?
The InChIKey is QZTHJCCGALSBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2F3N2O2/c10-7-8(11)16(4-15-7)3-6(17)18-2-1-5(12)9(13)14/h4H,1-3H2.
What are the key properties of 3,4,4-trifluorobut-3-enyl 2-(4,5-dichloroimidazol-1-yl)acetate?
3,4,4-trifluorobut-3-enyl 2-(4,5-dichloroimidazol-1-yl)acetate has a molecular weight of 303.07 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorobut-3-enyl 2-(4,5-dichloroimidazol-1-yl)acetate is sourced from PubChem (CID 163220335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).