tris[[(3,5-difluoro-2-methoxybenzoyl)amino]-difluoromethyl] borate

C27H18BF12N3O9 — CID 168727435

IUPACtris[[(3,5-difluoro-2-methoxybenzoyl)amino]-difluoromethyl] borate
SMILESCOc1c(F)cc(F)cc1C(=O)NC(F)(F)OB(OC(F)(F)NC(=O)c1cc(F)cc(F)c1OC)OC(F)(F)NC(=O)c1cc(F)cc(F)c1OC
InChIInChI=1S/C27H18BF12N3O9/c1-47-19-13(4-10(29)7-16(19)32)22(44)41-25(35,36)50-28(51-26(37,38)42-23(45)14-5-11(30)8-17(33)20(14)48-2)52-27(39,40)43-24(46)15-6-12(31)9-18(34)21(15)49-3/h4-9H,1-3H3,(H,41,44)(H,42,45)(H,43,46)
InChIKeyJVNYJAFZNWUBFO-UHFFFAOYSA-N
MW767.24 g/mol
LogP4.82
Rot. Bonds15

About tris[[(3,5-difluoro-2-methoxybenzoyl)amino]-difluoromethyl] borate

tris[[(3,5-difluoro-2-methoxybenzoyl)amino]-difluoromethyl] borate (PubChem CID 168727435) has the molecular formula C27H18BF12N3O9 and a molecular weight of 767.24 g/mol. Its IUPAC name is tris[[(3,5-difluoro-2-methoxybenzoyl)amino]-difluoromethyl] borate.

Molecular Properties

Compound Nametris[[(3,5-difluoro-2-methoxybenzoyl)amino]-difluoromethyl] borate
PubChem CID168727435
Molecular FormulaC27H18BF12N3O9
Molecular Weight767.24 g/mol
Exact Mass767.09
IUPAC Nametris[[(3,5-difluoro-2-methoxybenzoyl)amino]-difluoromethyl] borate
SMILESCOc1c(F)cc(F)cc1C(=O)NC(F)(F)OB(OC(F)(F)NC(=O)c1cc(F)cc(F)c1OC)OC(F)(F)NC(=O)c1cc(F)cc(F)c1OC
InChIInChI=1S/C27H18BF12N3O9/c1-47-19-13(4-10(29)7-16(19)32)22(44)41-25(35,36)50-28(51-26(37,38)42-23(45)14-5-11(30)8-17(33)20(14)48-2)52-27(39,40)43-24(46)15-6-12(31)9-18(34)21(15)49-3/h4-9H,1-3H3,(H,41,44)(H,42,45)(H,43,46)
InChIKeyJVNYJAFZNWUBFO-UHFFFAOYSA-N
XLogP4.82
TPSA142.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.24
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl-(3,5-difluoro-2-methoxyphenyl)methanone
CID 146006116
methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate
CID 164890888
3-bromo-5-fluoro-N,2-dimethoxybenzamide
CID 164892762
(2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate
CID 166482398
1-(3,5-difluoro-2-methoxyphenyl)propan-2-one
CID 83880632
1-(3,5-difluoro-2-methoxyphenyl)-2-ethylhexan-1-one
CID 146006121
methyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate
CID 170469797
2,3,5-trifluoro-N-methylbenzamide
CID 58656809
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
(2,4,6-trifluorophenyl) trifluoromethanesulfonate
CID 87155117
1-tert-butyl-3,5-difluoro-2-methoxybenzene
CID 59343854
2-methyl-2-(2,4,6-trifluorophenoxy)propanehydrazide
CID 58243616

Frequently Asked Questions

What is the IUPAC name of tris[[(3,5-difluoro-2-methoxybenzoyl)amino]-difluoromethyl] borate?
The IUPAC name of tris[[(3,5-difluoro-2-methoxybenzoyl)amino]-difluoromethyl] borate (CID 168727435) is tris[[(3,5-difluoro-2-methoxybenzoyl)amino]-difluoromethyl] borate.
What is the SMILES notation for tris[[(3,5-difluoro-2-methoxybenzoyl)amino]-difluoromethyl] borate?
The canonical SMILES for tris[[(3,5-difluoro-2-methoxybenzoyl)amino]-difluoromethyl] borate is COc1c(F)cc(F)cc1C(=O)NC(F)(F)OB(OC(F)(F)NC(=O)c1cc(F)cc(F)c1OC)OC(F)(F)NC(=O)c1cc(F)cc(F)c1OC.
What is the InChIKey of tris[[(3,5-difluoro-2-methoxybenzoyl)amino]-difluoromethyl] borate?
The InChIKey is JVNYJAFZNWUBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BF12N3O9/c1-47-19-13(4-10(29)7-16(19)32)22(44)41-25(35,36)50-28(51-26(37,38)42-23(45)14-5-11(30)8-17(33)20(14)48-2)52-27(39,40)43-24(46)15-6-12(31)9-18(34)21(15)49-3/h4-9H,1-3H3,(H,41,44)(H,42,45)(H,43,46).
What are the key properties of tris[[(3,5-difluoro-2-methoxybenzoyl)amino]-difluoromethyl] borate?
tris[[(3,5-difluoro-2-methoxybenzoyl)amino]-difluoromethyl] borate has a molecular weight of 767.24 g/mol, XLogP of 4.82, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[(3,5-difluoro-2-methoxybenzoyl)amino]-difluoromethyl] borate is sourced from PubChem (CID 168727435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).