3-fluoro-5-(trifluoromethyl)benzenecarbothioamide;3-fluoro-5-(trifluoromethyl)benzonitrile;5-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate

C46H35F16IN8O4S — CID 161063680

IUPAC3-fluoro-5-(trifluoromethyl)benzenecarbothioamide;3-fluoro-5-(trifluoromethyl)benzonitrile;5-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate
SMILESCC(C)OC(=O)/C=C\I.CC(C)OC(=O)/C=C\n1cnc(-c2cc(F)cc(C(F)(F)F)c2)n1.Fc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1.N#Cc1cc(F)cc(C(F)(F)F)c1.NC(=S)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H13F4N3O2.C9H5F4N3.C8H5F4NS.C8H3F4N.C6H9IO2/c1-9(2)24-13(23)3-4-22-8-20-14(21-22)10-5-11(15(17,18)19)7-12(16)6-10;10-7-2-5(8-14-4-15-16-8)1-6(3-7)9(11,12)13;9-6-2-4(7(13)14)1-5(3-6)8(10,11)12;9-7-2-5(4-13)1-6(3-7)8(10,11)12;1-5(2)9-6(8)3-4-7/h3-9H,1-2H3;1-4H,(H,14,15,16);1-3H,(H2,13,14);1-3H;3-5H,1-2H3/b4-3-;;;;4-3-
InChIKeyUDSQEWCNVZMLSO-XWALQOTCSA-N
MW1226.78 g/mol
LogP13.24
Rot. Bonds8

About 3-fluoro-5-(trifluoromethyl)benzenecarbothioamide;3-fluoro-5-(trifluoromethyl)benzonitrile;5-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate

3-fluoro-5-(trifluoromethyl)benzenecarbothioamide;3-fluoro-5-(trifluoromethyl)benzonitrile;5-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate (PubChem CID 161063680) has the molecular formula C46H35F16IN8O4S and a molecular weight of 1226.78 g/mol. Its IUPAC name is 3-fluoro-5-(trifluoromethyl)benzenecarbothioamide;3-fluoro-5-(trifluoromethyl)benzonitrile;5-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate.

Molecular Properties

Compound Name3-fluoro-5-(trifluoromethyl)benzenecarbothioamide;3-fluoro-5-(trifluoromethyl)benzonitrile;5-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate
PubChem CID161063680
Molecular FormulaC46H35F16IN8O4S
Molecular Weight1226.78 g/mol
Exact Mass1226.13
IUPAC Name3-fluoro-5-(trifluoromethyl)benzenecarbothioamide;3-fluoro-5-(trifluoromethyl)benzonitrile;5-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate
SMILESCC(C)OC(=O)/C=C\I.CC(C)OC(=O)/C=C\n1cnc(-c2cc(F)cc(C(F)(F)F)c2)n1.Fc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1.N#Cc1cc(F)cc(C(F)(F)F)c1.NC(=S)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H13F4N3O2.C9H5F4N3.C8H5F4NS.C8H3F4N.C6H9IO2/c1-9(2)24-13(23)3-4-22-8-20-14(21-22)10-5-11(15(17,18)19)7-12(16)6-10;10-7-2-5(8-14-4-15-16-8)1-6(3-7)9(11,12)13;9-6-2-4(7(13)14)1-5(3-6)8(10,11)12;9-7-2-5(4-13)1-6(3-7)8(10,11)12;1-5(2)9-6(8)3-4-7/h3-9H,1-2H3;1-4H,(H,14,15,16);1-3H,(H2,13,14);1-3H;3-5H,1-2H3/b4-3-;;;;4-3-
InChIKeyUDSQEWCNVZMLSO-XWALQOTCSA-N
XLogP13.24
TPSA174.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.78
LogP ≤ 513.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(trifluoromethyl)benzenecarbothioamide;3-fluoro-5-(trifluoromethyl)benzonitrile;5-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate?
The IUPAC name of 3-fluoro-5-(trifluoromethyl)benzenecarbothioamide;3-fluoro-5-(trifluoromethyl)benzonitrile;5-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate (CID 161063680) is 3-fluoro-5-(trifluoromethyl)benzenecarbothioamide;3-fluoro-5-(trifluoromethyl)benzonitrile;5-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate.
What is the SMILES notation for 3-fluoro-5-(trifluoromethyl)benzenecarbothioamide;3-fluoro-5-(trifluoromethyl)benzonitrile;5-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate?
The canonical SMILES for 3-fluoro-5-(trifluoromethyl)benzenecarbothioamide;3-fluoro-5-(trifluoromethyl)benzonitrile;5-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate is CC(C)OC(=O)/C=C\I.CC(C)OC(=O)/C=C\n1cnc(-c2cc(F)cc(C(F)(F)F)c2)n1.Fc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1.N#Cc1cc(F)cc(C(F)(F)F)c1.NC(=S)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-fluoro-5-(trifluoromethyl)benzenecarbothioamide;3-fluoro-5-(trifluoromethyl)benzonitrile;5-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate?
The InChIKey is UDSQEWCNVZMLSO-XWALQOTCSA-N. The full InChI is InChI=1S/C15H13F4N3O2.C9H5F4N3.C8H5F4NS.C8H3F4N.C6H9IO2/c1-9(2)24-13(23)3-4-22-8-20-14(21-22)10-5-11(15(17,18)19)7-12(16)6-10;10-7-2-5(8-14-4-15-16-8)1-6(3-7)9(11,12)13;9-6-2-4(7(13)14)1-5(3-6)8(10,11)12;9-7-2-5(4-13)1-6(3-7)8(10,11)12;1-5(2)9-6(8)3-4-7/h3-9H,1-2H3;1-4H,(H,14,15,16);1-3H,(H2,13,14);1-3H;3-5H,1-2H3/b4-3-;;;;4-3-.
What are the key properties of 3-fluoro-5-(trifluoromethyl)benzenecarbothioamide;3-fluoro-5-(trifluoromethyl)benzonitrile;5-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate?
3-fluoro-5-(trifluoromethyl)benzenecarbothioamide;3-fluoro-5-(trifluoromethyl)benzonitrile;5-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate has a molecular weight of 1226.78 g/mol, XLogP of 13.24, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(trifluoromethyl)benzenecarbothioamide;3-fluoro-5-(trifluoromethyl)benzonitrile;5-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-iodoprop-2-enoate is sourced from PubChem (CID 161063680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).