(Z)-4-[bis(trifluoromethyl)boranyl]-N,N-diethyl-3-methylbut-2-en-1-amine

C11H18BF6N — CID 134906483

IUPAC(Z)-4-[bis(trifluoromethyl)boranyl]-N,N-diethyl-3-methylbut-2-en-1-amine
SMILESCCN(CC)C/C=C(/C)CB(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H18BF6N/c1-4-19(5-2)7-6-9(3)8-12(10(13,14)15)11(16,17)18/h6H,4-5,7-8H2,1-3H3/b9-6-
InChIKeyAPQUMLSIIJZEKA-TWGQIWQCSA-N
MW289.07 g/mol
LogP3.97
Rot. Bonds6

About (Z)-4-[bis(trifluoromethyl)boranyl]-N,N-diethyl-3-methylbut-2-en-1-amine

(Z)-4-[bis(trifluoromethyl)boranyl]-N,N-diethyl-3-methylbut-2-en-1-amine (PubChem CID 134906483) has the molecular formula C11H18BF6N and a molecular weight of 289.07 g/mol. Its IUPAC name is (Z)-4-[bis(trifluoromethyl)boranyl]-N,N-diethyl-3-methylbut-2-en-1-amine.

Molecular Properties

Compound Name(Z)-4-[bis(trifluoromethyl)boranyl]-N,N-diethyl-3-methylbut-2-en-1-amine
PubChem CID134906483
Molecular FormulaC11H18BF6N
Molecular Weight289.07 g/mol
Exact Mass289.14
IUPAC Name(Z)-4-[bis(trifluoromethyl)boranyl]-N,N-diethyl-3-methylbut-2-en-1-amine
SMILESCCN(CC)C/C=C(/C)CB(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H18BF6N/c1-4-19(5-2)7-6-9(3)8-12(10(13,14)15)11(16,17)18/h6H,4-5,7-8H2,1-3H3/b9-6-
InChIKeyAPQUMLSIIJZEKA-TWGQIWQCSA-N
XLogP3.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.07
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-2,3-dimethylbut-2-en-1-amine
CID 134906221
(Z)-5-[bis(trifluoromethyl)boranyl]-N,N-diethyl-4-methylpent-3-en-2-amine
CID 134906534
(Z)-4-[bis(trifluoromethyl)boranyl]-N,N,2,3-tetramethylbut-2-en-1-amine
CID 134906643
(Z)-4-[bis(trifluoromethyl)boranyl]-N,N,3-trimethylbut-2-en-1-amine
CID 134978748
N,3-dimethyl-N-(3,3,3-trifluoropropyl)but-2-en-1-amine
CID 144221055
1,1,4-Trimethyl-2,2-bis(trifluoromethyl)-1-azonia-2-boranuidacyclohex-4-ene
CID 14764082
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 (Z)-4-[bis(trifluoromethyl)boranyl]-N,N-diethyl-3-methylbut-2-en-1-amine?
The IUPAC name of (Z)-4-[bis(trifluoromethyl)boranyl]-N,N-diethyl-3-methylbut-2-en-1-amine (CID 134906483) is (Z)-4-[bis(trifluoromethyl)boranyl]-N,N-diethyl-3-methylbut-2-en-1-amine.
What is the SMILES notation for (Z)-4-[bis(trifluoromethyl)boranyl]-N,N-diethyl-3-methylbut-2-en-1-amine?
The canonical SMILES for (Z)-4-[bis(trifluoromethyl)boranyl]-N,N-diethyl-3-methylbut-2-en-1-amine is CCN(CC)C/C=C(/C)CB(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (Z)-4-[bis(trifluoromethyl)boranyl]-N,N-diethyl-3-methylbut-2-en-1-amine?
The InChIKey is APQUMLSIIJZEKA-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H18BF6N/c1-4-19(5-2)7-6-9(3)8-12(10(13,14)15)11(16,17)18/h6H,4-5,7-8H2,1-3H3/b9-6-.
What are the key properties of (Z)-4-[bis(trifluoromethyl)boranyl]-N,N-diethyl-3-methylbut-2-en-1-amine?
(Z)-4-[bis(trifluoromethyl)boranyl]-N,N-diethyl-3-methylbut-2-en-1-amine has a molecular weight of 289.07 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[bis(trifluoromethyl)boranyl]-N,N-diethyl-3-methylbut-2-en-1-amine is sourced from PubChem (CID 134906483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).