4,4,4-trifluoro-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-amine

C12H22F3N3 — CID 79174676

IUPAC4,4,4-trifluoro-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-amine
SMILESCN1C2CCC1CN(C(CCN)C(F)(F)F)CC2
InChIInChI=1S/C12H22F3N3/c1-17-9-2-3-10(17)8-18(7-5-9)11(4-6-16)12(13,14)15/h9-11H,2-8,16H2,1H3
InChIKeyDDRIKNCEBYYNSX-UHFFFAOYSA-N
MW265.32 g/mol
LogP1.43
Rot. Bonds3

About 4,4,4-trifluoro-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-amine

4,4,4-trifluoro-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-amine (PubChem CID 79174676) has the molecular formula C12H22F3N3 and a molecular weight of 265.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-amine
PubChem CID79174676
Molecular FormulaC12H22F3N3
Molecular Weight265.32 g/mol
Exact Mass265.18
IUPAC Name4,4,4-trifluoro-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-amine
SMILESCN1C2CCC1CN(C(CCN)C(F)(F)F)CC2
InChIInChI=1S/C12H22F3N3/c1-17-9-2-3-10(17)8-18(7-5-9)11(4-6-16)12(13,14)15/h9-11H,2-8,16H2,1H3
InChIKeyDDRIKNCEBYYNSX-UHFFFAOYSA-N
XLogP1.43
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-amine (CID 79174676) is 4,4,4-trifluoro-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-amine is CN1C2CCC1CN(C(CCN)C(F)(F)F)CC2.
What is the InChIKey of 4,4,4-trifluoro-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-amine?
The InChIKey is DDRIKNCEBYYNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3/c1-17-9-2-3-10(17)8-18(7-5-9)11(4-6-16)12(13,14)15/h9-11H,2-8,16H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-amine?
4,4,4-trifluoro-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-amine has a molecular weight of 265.32 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-amine is sourced from PubChem (CID 79174676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).