N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide

C18H14BF6NO3 — CID 87369699

IUPACN-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide
SMILESCC1(C)OB(O)c2cc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C18H14BF6NO3/c1-16(2)13-4-3-12(8-14(13)19(28)29-16)26-15(27)9-5-10(17(20,21)22)7-11(6-9)18(23,24)25/h3-8,28H,1-2H3,(H,26,27)
InChIKeyMMYNXIAAHJXNKS-UHFFFAOYSA-N
MW417.11 g/mol
LogP3.93
Rot. Bonds2

About N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide

N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 87369699) has the molecular formula C18H14BF6NO3 and a molecular weight of 417.11 g/mol. Its IUPAC name is N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide
PubChem CID87369699
Molecular FormulaC18H14BF6NO3
Molecular Weight417.11 g/mol
Exact Mass417.10
IUPAC NameN-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide
SMILESCC1(C)OB(O)c2cc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C18H14BF6NO3/c1-16(2)13-4-3-12(8-14(13)19(28)29-16)26-15(27)9-5-10(17(20,21)22)7-11(6-9)18(23,24)25/h3-8,28H,1-2H3,(H,26,27)
InChIKeyMMYNXIAAHJXNKS-UHFFFAOYSA-N
XLogP3.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.11
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide (CID 87369699) is N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide is CC1(C)OB(O)c2cc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21.
What is the InChIKey of N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is MMYNXIAAHJXNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BF6NO3/c1-16(2)13-4-3-12(8-14(13)19(28)29-16)26-15(27)9-5-10(17(20,21)22)7-11(6-9)18(23,24)25/h3-8,28H,1-2H3,(H,26,27).
What are the key properties of N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide?
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 417.11 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 87369699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).