CID 175917746

C18H13F6IN3O2- — CID 175917746

IUPAC—
SMILESCC1=C(/C=C\C(=O)O)[I-]C=C1.FC(F)(F)c1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H5F6N3.C8H8IO2/c11-9(12,13)6-1-5(8-17-4-18-19-8)2-7(3-6)10(14,15)16;1-6-4-5-9-7(6)2-3-8(10)11/h1-4H,(H,17,18,19);2-5H,1H3,(H,10,11)/q;-1/b;3-2-
InChIKeyPKQARIJCZYNXNE-AHNKWOMYSA-N
MW544.21 g/mol
LogP2.03
Rot. Bonds3

About CID 175917746

CID 175917746 (PubChem CID 175917746) has the molecular formula C18H13F6IN3O2- and a molecular weight of 544.21 g/mol.

Molecular Properties

Compound NameCID 175917746
PubChem CID175917746
Molecular FormulaC18H13F6IN3O2-
Molecular Weight544.21 g/mol
Exact Mass544.00
IUPAC Name—
SMILESCC1=C(/C=C\C(=O)O)[I-]C=C1.FC(F)(F)c1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H5F6N3.C8H8IO2/c11-9(12,13)6-1-5(8-17-4-18-19-8)2-7(3-6)10(14,15)16;1-6-4-5-9-7(6)2-3-8(10)11/h1-4H,(H,17,18,19);2-5H,1H3,(H,10,11)/q;-1/b;3-2-
InChIKeyPKQARIJCZYNXNE-AHNKWOMYSA-N
XLogP2.03
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.21
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;ethane
CID 142400279
5-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 70565393
[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]methanamine
CID 90938835
5-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 66996465
1-methyl-3-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
CID 70513834
5-[3-isocyano-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-iodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 157054078
3-[3-phenyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 75177421
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 123351854
(E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 135743264
4-(1H-1,2,4-triazol-5-yl)benzoic acid
CID 6484109
(E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 66856039
[4-[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 42626024

Frequently Asked Questions

What is the IUPAC name of CID 175917746?
The IUPAC name of CID 175917746 (CID 175917746) is not available.
What is the SMILES notation for CID 175917746?
The canonical SMILES for CID 175917746 is CC1=C(/C=C\C(=O)O)[I-]C=C1.FC(F)(F)c1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of CID 175917746?
The InChIKey is PKQARIJCZYNXNE-AHNKWOMYSA-N. The full InChI is InChI=1S/C10H5F6N3.C8H8IO2/c11-9(12,13)6-1-5(8-17-4-18-19-8)2-7(3-6)10(14,15)16;1-6-4-5-9-7(6)2-3-8(10)11/h1-4H,(H,17,18,19);2-5H,1H3,(H,10,11)/q;-1/b;3-2-.
What are the key properties of CID 175917746?
CID 175917746 has a molecular weight of 544.21 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175917746 is sourced from PubChem (CID 175917746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).