CID 174100334

C13H10BF3IN2O2 — CID 174100334

IUPAC—
SMILESCCOC(=O)c1ncn(-c2ccc([B]I)cc2)c1C(F)(F)F
InChIInChI=1S/C13H10BF3IN2O2/c1-2-22-12(21)10-11(13(15,16)17)20(7-19-10)9-5-3-8(14-18)4-6-9/h3-7H,2H2,1H3
InChIKeyAWXOAPPYUNKVOL-UHFFFAOYSA-N
MW420.95 g/mol
LogP2.75
Rot. Bonds4

About CID 174100334

CID 174100334 (PubChem CID 174100334) has the molecular formula C13H10BF3IN2O2 and a molecular weight of 420.95 g/mol.

Molecular Properties

Compound NameCID 174100334
PubChem CID174100334
Molecular FormulaC13H10BF3IN2O2
Molecular Weight420.95 g/mol
Exact Mass420.98
IUPAC Name—
SMILESCCOC(=O)c1ncn(-c2ccc([B]I)cc2)c1C(F)(F)F
InChIInChI=1S/C13H10BF3IN2O2/c1-2-22-12(21)10-11(13(15,16)17)20(7-19-10)9-5-3-8(14-18)4-6-9/h3-7H,2H2,1H3
InChIKeyAWXOAPPYUNKVOL-UHFFFAOYSA-N
XLogP2.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.95
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-acetyl-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 162535284
ethyl 1-phenyl-5-[(2-sulfanylacetyl)amino]imidazole-4-carboxylate
CID 88972654
ethyl 5-iodo-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylate
CID 135222439
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 5-phenyl-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxylate
CID 59645334
ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133096652
ethyl 5-amino-1-(2,2,2-trifluoroethyl)imidazole-4-carboxylate
CID 53418332
ethyl 5-amino-1-pyridin-3-ylimidazole-4-carboxylate
CID 42647388
ethyl 1-(4-methylphenyl)-3-(trifluoromethyl)pyrrole-2-carboxylate
CID 141185086
ethyl 1,5-dimethylimidazole-4-carboxylate
CID 13143714
ethyl 5-acetamido-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylate
CID 59001289
ethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate
CID 107577886

Frequently Asked Questions

What is the IUPAC name of CID 174100334?
The IUPAC name of CID 174100334 (CID 174100334) is not available.
What is the SMILES notation for CID 174100334?
The canonical SMILES for CID 174100334 is CCOC(=O)c1ncn(-c2ccc([B]I)cc2)c1C(F)(F)F.
What is the InChIKey of CID 174100334?
The InChIKey is AWXOAPPYUNKVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BF3IN2O2/c1-2-22-12(21)10-11(13(15,16)17)20(7-19-10)9-5-3-8(14-18)4-6-9/h3-7H,2H2,1H3.
What are the key properties of CID 174100334?
CID 174100334 has a molecular weight of 420.95 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174100334 is sourced from PubChem (CID 174100334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).