3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-ene-1,1-diol;hydrochloride

C32H31ClF10N8O3 — CID 157127547

IUPAC3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-ene-1,1-diol;hydrochloride
SMILESCc1cc(-c2ncn(/C=C\C(=O)N3CC(F)(F)C3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(O)O)n2)cc(C(F)(F)F)c1.Cl.FC1(F)CNC1
InChIInChI=1S/C16H13F5N4O.C13H12F3N3O2.C3H5F2N.ClH/c1-10-4-11(6-12(5-10)16(19,20)21)14-22-9-25(23-14)3-2-13(26)24-7-15(17,18)8-24;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;4-3(5)1-6-2-3;/h2-6,9H,7-8H2,1H3;2-7,11,20-21H,1H3;6H,1-2H2;1H/b2*3-2-;;
InChIKeyXRYUPVZUUOKYES-FYFROMMASA-N
MW801.09 g/mol
LogP5.92
Rot. Bonds6

About 3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-ene-1,1-diol;hydrochloride

3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-ene-1,1-diol;hydrochloride (PubChem CID 157127547) has the molecular formula C32H31ClF10N8O3 and a molecular weight of 801.09 g/mol. Its IUPAC name is 3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-ene-1,1-diol;hydrochloride.

Molecular Properties

Compound Name3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-ene-1,1-diol;hydrochloride
PubChem CID157127547
Molecular FormulaC32H31ClF10N8O3
Molecular Weight801.09 g/mol
Exact Mass800.20
IUPAC Name3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-ene-1,1-diol;hydrochloride
SMILESCc1cc(-c2ncn(/C=C\C(=O)N3CC(F)(F)C3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(O)O)n2)cc(C(F)(F)F)c1.Cl.FC1(F)CNC1
InChIInChI=1S/C16H13F5N4O.C13H12F3N3O2.C3H5F2N.ClH/c1-10-4-11(6-12(5-10)16(19,20)21)14-22-9-25(23-14)3-2-13(26)24-7-15(17,18)8-24;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;4-3(5)1-6-2-3;/h2-6,9H,7-8H2,1H3;2-7,11,20-21H,1H3;6H,1-2H2;1H/b2*3-2-;;
InChIKeyXRYUPVZUUOKYES-FYFROMMASA-N
XLogP5.92
TPSA134.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.09
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-ene-1,1-diol;hydrochloride?
The IUPAC name of 3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-ene-1,1-diol;hydrochloride (CID 157127547) is 3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-ene-1,1-diol;hydrochloride.
What is the SMILES notation for 3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-ene-1,1-diol;hydrochloride?
The canonical SMILES for 3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-ene-1,1-diol;hydrochloride is Cc1cc(-c2ncn(/C=C\C(=O)N3CC(F)(F)C3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(O)O)n2)cc(C(F)(F)F)c1.Cl.FC1(F)CNC1.
What is the InChIKey of 3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-ene-1,1-diol;hydrochloride?
The InChIKey is XRYUPVZUUOKYES-FYFROMMASA-N. The full InChI is InChI=1S/C16H13F5N4O.C13H12F3N3O2.C3H5F2N.ClH/c1-10-4-11(6-12(5-10)16(19,20)21)14-22-9-25(23-14)3-2-13(26)24-7-15(17,18)8-24;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;4-3(5)1-6-2-3;/h2-6,9H,7-8H2,1H3;2-7,11,20-21H,1H3;6H,1-2H2;1H/b2*3-2-;;.
What are the key properties of 3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-ene-1,1-diol;hydrochloride?
3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-ene-1,1-diol;hydrochloride has a molecular weight of 801.09 g/mol, XLogP of 5.92, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-ene-1,1-diol;hydrochloride is sourced from PubChem (CID 157127547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).