1,1,4-trimethyl-2,2-bis(trifluoromethyl)-1-azonia-2-boranuidacyclohex-4-ene

C9H14BF6N — CID 14764082

IUPAC1,1,4-trimethyl-2,2-bis(trifluoromethyl)-1-azonia-2-boranuidacyclohex-4-ene
SMILESCC1=CC[N+](C)(C)[B-](C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C9H14BF6N/c1-7-4-5-17(2,3)10(6-7,8(11,12)13)9(14,15)16/h4H,5-6H2,1-3H3
InChIKeyQSKSUCKGLPUYRQ-UHFFFAOYSA-N
MW261.02 g/mol
LogP3.17
Rot. Bonds

About 1,1,4-trimethyl-2,2-bis(trifluoromethyl)-1-azonia-2-boranuidacyclohex-4-ene

1,1,4-trimethyl-2,2-bis(trifluoromethyl)-1-azonia-2-boranuidacyclohex-4-ene (PubChem CID 14764082) has the molecular formula C9H14BF6N and a molecular weight of 261.02 g/mol. Its IUPAC name is 1,1,4-trimethyl-2,2-bis(trifluoromethyl)-1-azonia-2-boranuidacyclohex-4-ene.

Molecular Properties

Compound Name1,1,4-trimethyl-2,2-bis(trifluoromethyl)-1-azonia-2-boranuidacyclohex-4-ene
PubChem CID14764082
Molecular FormulaC9H14BF6N
Molecular Weight261.02 g/mol
Exact Mass261.11
IUPAC Name1,1,4-trimethyl-2,2-bis(trifluoromethyl)-1-azonia-2-boranuidacyclohex-4-ene
SMILESCC1=CC[N+](C)(C)[B-](C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C9H14BF6N/c1-7-4-5-17(2,3)10(6-7,8(11,12)13)9(14,15)16/h4H,5-6H2,1-3H3
InChIKeyQSKSUCKGLPUYRQ-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.02
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[bis(trifluoromethyl)boranyl]-N,N-diethyl-3-methylbut-2-en-1-amine
CID 134906483
(Z)-4-[bis(trifluoromethyl)boranyl]-N,N,3-trimethylbut-2-en-1-amine
CID 134978748
1,1,5-Trimethyl-2,2-bis(trifluoromethyl)-1-azonia-2-boranuidacyclohex-4-ene
CID 101749524
1,1-Dimethyl-2,2,5-tris(trifluoromethyl)-1-azonia-2-boranuidacyclohex-4-ene
CID 101749526
1,1-Dimethyl-2,2,4-tris(trifluoromethyl)-1-azonia-2-boranuidacyclohex-4-ene
CID 101749532

Frequently Asked Questions

What is the IUPAC name of 1,1,4-trimethyl-2,2-bis(trifluoromethyl)-1-azonia-2-boranuidacyclohex-4-ene?
The IUPAC name of 1,1,4-trimethyl-2,2-bis(trifluoromethyl)-1-azonia-2-boranuidacyclohex-4-ene (CID 14764082) is 1,1,4-trimethyl-2,2-bis(trifluoromethyl)-1-azonia-2-boranuidacyclohex-4-ene.
What is the SMILES notation for 1,1,4-trimethyl-2,2-bis(trifluoromethyl)-1-azonia-2-boranuidacyclohex-4-ene?
The canonical SMILES for 1,1,4-trimethyl-2,2-bis(trifluoromethyl)-1-azonia-2-boranuidacyclohex-4-ene is CC1=CC[N+](C)(C)[B-](C(F)(F)F)(C(F)(F)F)C1.
What is the InChIKey of 1,1,4-trimethyl-2,2-bis(trifluoromethyl)-1-azonia-2-boranuidacyclohex-4-ene?
The InChIKey is QSKSUCKGLPUYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BF6N/c1-7-4-5-17(2,3)10(6-7,8(11,12)13)9(14,15)16/h4H,5-6H2,1-3H3.
What are the key properties of 1,1,4-trimethyl-2,2-bis(trifluoromethyl)-1-azonia-2-boranuidacyclohex-4-ene?
1,1,4-trimethyl-2,2-bis(trifluoromethyl)-1-azonia-2-boranuidacyclohex-4-ene has a molecular weight of 261.02 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trimethyl-2,2-bis(trifluoromethyl)-1-azonia-2-boranuidacyclohex-4-ene is sourced from PubChem (CID 14764082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).