3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoic acid

C32H28F10N8O3 — CID 158701192

IUPAC3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoic acid
SMILESCc1cc(-c2n[nH]c(/C=C\C(=O)N3CC(F)(F)C3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2n[nH]c(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.FC1(F)CNC1
InChIInChI=1S/C16H13F5N4O.C13H10F3N3O2.C3H5F2N/c1-9-4-10(6-11(5-9)16(19,20)21)14-22-12(23-24-14)2-3-13(26)25-7-15(17,18)8-25;1-7-4-8(6-9(5-7)13(14,15)16)12-17-10(18-19-12)2-3-11(20)21;4-3(5)1-6-2-3/h2-6H,7-8H2,1H3,(H,22,23,24);2-6H,1H3,(H,20,21)(H,17,18,19);6H,1-2H2/b2*3-2-;
InChIKeyIHOJUHNCIRTWNP-OZWADYBTSA-N
MW762.61 g/mol
LogP6.41
Rot. Bonds6

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

3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoic acid (PubChem CID 158701192) has the molecular formula C32H28F10N8O3 and a molecular weight of 762.61 g/mol. Its IUPAC name is 3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoic acid
PubChem CID158701192
Molecular FormulaC32H28F10N8O3
Molecular Weight762.61 g/mol
Exact Mass762.21
IUPAC Name3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoic acid
SMILESCc1cc(-c2n[nH]c(/C=C\C(=O)N3CC(F)(F)C3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2n[nH]c(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.FC1(F)CNC1
InChIInChI=1S/C16H13F5N4O.C13H10F3N3O2.C3H5F2N/c1-9-4-10(6-11(5-9)16(19,20)21)14-22-12(23-24-14)2-3-13(26)25-7-15(17,18)8-25;1-7-4-8(6-9(5-7)13(14,15)16)12-17-10(18-19-12)2-3-11(20)21;4-3(5)1-6-2-3/h2-6H,7-8H2,1H3,(H,22,23,24);2-6H,1H3,(H,20,21)(H,17,18,19);6H,1-2H2/b2*3-2-;
InChIKeyIHOJUHNCIRTWNP-OZWADYBTSA-N
XLogP6.41
TPSA152.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.61
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one
CID 122518086
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
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]prop-2-en-1-one
CID 122518084
(Z)-1-[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;1-(3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride
CID 169425290
1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 122518119
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one
CID 122518489
lithium;3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one;5-iodo-1H-imidazole;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole;(Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate;hydroxide;hydrochloride
CID 159285200
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 122518087
(Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 175471750
1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid
CID 71494741
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-iodoprop-2-en-1-one;1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)pyrrolidin-2-one;4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 159874422
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one
CID 122632319

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]-1H-1,2,4-triazol-5-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoic acid (CID 158701192) is 3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoic acid is Cc1cc(-c2n[nH]c(/C=C\C(=O)N3CC(F)(F)C3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2n[nH]c(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.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]-1H-1,2,4-triazol-5-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoic acid?
The InChIKey is IHOJUHNCIRTWNP-OZWADYBTSA-N. The full InChI is InChI=1S/C16H13F5N4O.C13H10F3N3O2.C3H5F2N/c1-9-4-10(6-11(5-9)16(19,20)21)14-22-12(23-24-14)2-3-13(26)25-7-15(17,18)8-25;1-7-4-8(6-9(5-7)13(14,15)16)12-17-10(18-19-12)2-3-11(20)21;4-3(5)1-6-2-3/h2-6H,7-8H2,1H3,(H,22,23,24);2-6H,1H3,(H,20,21)(H,17,18,19);6H,1-2H2/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]-1H-1,2,4-triazol-5-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoic acid?
3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoic acid has a molecular weight of 762.61 g/mol, XLogP of 6.41, 6 rotatable bonds, 4 hydrogen bond donors, and 7 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]-1H-1,2,4-triazol-5-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 158701192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).