N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-bis(trifluoromethyl)benzamide

C16H10BF6NO3 — CID 46194031

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-bis(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C16H10BF6NO3/c18-15(19,20)9-2-4-11(12(5-9)16(21,22)23)14(25)24-10-3-1-8-7-27-17(26)13(8)6-10/h1-6,26H,7H2,(H,24,25)
InChIKeyKXLQUYFXBGNZSK-UHFFFAOYSA-N
MW389.06 g/mol
LogP3.19
Rot. Bonds2

About N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-bis(trifluoromethyl)benzamide

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-bis(trifluoromethyl)benzamide (PubChem CID 46194031) has the molecular formula C16H10BF6NO3 and a molecular weight of 389.06 g/mol. Its IUPAC name is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-bis(trifluoromethyl)benzamide
PubChem CID46194031
Molecular FormulaC16H10BF6NO3
Molecular Weight389.06 g/mol
Exact Mass389.07
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-bis(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C16H10BF6NO3/c18-15(19,20)9-2-4-11(12(5-9)16(21,22)23)14(25)24-10-3-1-8-7-27-17(26)13(8)6-10/h1-6,26H,7H2,(H,24,25)
InChIKeyKXLQUYFXBGNZSK-UHFFFAOYSA-N
XLogP3.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.06
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acoziborole
CID 44178354
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N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide
CID 46196110
4-Fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide
CID 46182130
2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-6-(trifluoromethyl)benzamide
CID 46194034
3-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-6-(trifluoromethyl)benzamide
CID 56956256
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide
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Anticancer agent 245
CID 155518592
N-(3-Oxo-1,3-dihydro-isobenzofuran-5-yl)-4-trifluoromethyl-benzamide
CID 599450
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide
CID 155519941
N-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155526971
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[3-(trifluoromethyl)phenyl]phenyl]propanamide
CID 155563635

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-bis(trifluoromethyl)benzamide?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-bis(trifluoromethyl)benzamide (CID 46194031) is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-bis(trifluoromethyl)benzamide is O=C(Nc1ccc2c(c1)B(O)OC2)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-bis(trifluoromethyl)benzamide?
The InChIKey is KXLQUYFXBGNZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BF6NO3/c18-15(19,20)9-2-4-11(12(5-9)16(21,22)23)14(25)24-10-3-1-8-7-27-17(26)13(8)6-10/h1-6,26H,7H2,(H,24,25).
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-bis(trifluoromethyl)benzamide?
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-bis(trifluoromethyl)benzamide has a molecular weight of 389.06 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 46194031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).