3-[6-fluoro-3-prop-2-enyl-2-(trifluoromethyl)-1H-benzotriazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C15H10F7N5O2 — CID 22921547

IUPAC3-[6-fluoro-3-prop-2-enyl-2-(trifluoromethyl)-1H-benzotriazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESC=CCN1c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2NN1C(F)(F)F
InChIInChI=1S/C15H10F7N5O2/c1-2-3-25-10-5-9(7(16)4-8(10)24-27(25)15(20,21)22)26-12(28)6-11(14(17,18)19)23-13(26)29/h2,4-6,24H,1,3H2,(H,23,29)
InChIKeySWKFMTSGPREBQG-UHFFFAOYSA-N
MW425.26 g/mol
LogP2.75
Rot. Bonds3

About 3-[6-fluoro-3-prop-2-enyl-2-(trifluoromethyl)-1H-benzotriazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-[6-fluoro-3-prop-2-enyl-2-(trifluoromethyl)-1H-benzotriazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 22921547) has the molecular formula C15H10F7N5O2 and a molecular weight of 425.26 g/mol. Its IUPAC name is 3-[6-fluoro-3-prop-2-enyl-2-(trifluoromethyl)-1H-benzotriazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[6-fluoro-3-prop-2-enyl-2-(trifluoromethyl)-1H-benzotriazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID22921547
Molecular FormulaC15H10F7N5O2
Molecular Weight425.26 g/mol
Exact Mass425.07
IUPAC Name3-[6-fluoro-3-prop-2-enyl-2-(trifluoromethyl)-1H-benzotriazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESC=CCN1c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2NN1C(F)(F)F
InChIInChI=1S/C15H10F7N5O2/c1-2-3-25-10-5-9(7(16)4-8(10)24-27(25)15(20,21)22)26-12(28)6-11(14(17,18)19)23-13(26)29/h2,4-6,24H,1,3H2,(H,23,29)
InChIKeySWKFMTSGPREBQG-UHFFFAOYSA-N
XLogP2.75
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-3-prop-2-enyl-2-(trifluoromethyl)-1H-benzotriazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[6-fluoro-3-prop-2-enyl-2-(trifluoromethyl)-1H-benzotriazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 22921547) is 3-[6-fluoro-3-prop-2-enyl-2-(trifluoromethyl)-1H-benzotriazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[6-fluoro-3-prop-2-enyl-2-(trifluoromethyl)-1H-benzotriazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[6-fluoro-3-prop-2-enyl-2-(trifluoromethyl)-1H-benzotriazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is C=CCN1c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2NN1C(F)(F)F.
What is the InChIKey of 3-[6-fluoro-3-prop-2-enyl-2-(trifluoromethyl)-1H-benzotriazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is SWKFMTSGPREBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F7N5O2/c1-2-3-25-10-5-9(7(16)4-8(10)24-27(25)15(20,21)22)26-12(28)6-11(14(17,18)19)23-13(26)29/h2,4-6,24H,1,3H2,(H,23,29).
What are the key properties of 3-[6-fluoro-3-prop-2-enyl-2-(trifluoromethyl)-1H-benzotriazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-[6-fluoro-3-prop-2-enyl-2-(trifluoromethyl)-1H-benzotriazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 425.26 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-3-prop-2-enyl-2-(trifluoromethyl)-1H-benzotriazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 22921547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).