(4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene

C18H21BF3NO — CID 139190965

IUPAC(4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene
SMILESCC[B-]1(CC)O[C@@H](c2ccc(C(F)(F)F)cc2)Cc2cccc[n+]21
InChIInChI=1S/C18H21BF3NO/c1-3-19(4-2)23-12-6-5-7-16(23)13-17(24-19)14-8-10-15(11-9-14)18(20,21)22/h5-12,17H,3-4,13H2,1-2H3/t17-/m1/s1
InChIKeyMRYJKSGNEQUMRI-QGZVFWFLSA-N
MW335.18 g/mol
LogP4.64
Rot. Bonds3

About (4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene

(4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene (PubChem CID 139190965) has the molecular formula C18H21BF3NO and a molecular weight of 335.18 g/mol. Its IUPAC name is (4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene.

Molecular Properties

Compound Name(4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene
PubChem CID139190965
Molecular FormulaC18H21BF3NO
Molecular Weight335.18 g/mol
Exact Mass335.17
IUPAC Name(4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene
SMILESCC[B-]1(CC)O[C@@H](c2ccc(C(F)(F)F)cc2)Cc2cccc[n+]21
InChIInChI=1S/C18H21BF3NO/c1-3-19(4-2)23-12-6-5-7-16(23)13-17(24-19)14-8-10-15(11-9-14)18(20,21)22/h5-12,17H,3-4,13H2,1-2H3/t17-/m1/s1
InChIKeyMRYJKSGNEQUMRI-QGZVFWFLSA-N
XLogP4.64
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene?
The IUPAC name of (4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene (CID 139190965) is (4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene.
What is the SMILES notation for (4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene?
The canonical SMILES for (4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene is CC[B-]1(CC)O[C@@H](c2ccc(C(F)(F)F)cc2)Cc2cccc[n+]21.
What is the InChIKey of (4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene?
The InChIKey is MRYJKSGNEQUMRI-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21BF3NO/c1-3-19(4-2)23-12-6-5-7-16(23)13-17(24-19)14-8-10-15(11-9-14)18(20,21)22/h5-12,17H,3-4,13H2,1-2H3/t17-/m1/s1.
What are the key properties of (4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene?
(4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene has a molecular weight of 335.18 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,2-diethyl-4-[4-(trifluoromethyl)phenyl]-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene is sourced from PubChem (CID 139190965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).