3-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine

C14H20F3N3 — CID 82544696

IUPAC3-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCN1Cc2c(cc(F)c(F)c2F)C1CN
InChIInChI=1S/C14H20F3N3/c1-19(2)4-3-5-20-8-10-9(12(20)7-18)6-11(15)14(17)13(10)16/h6,12H,3-5,7-8,18H2,1-2H3
InChIKeyXQMMDYRKMAWPEQ-UHFFFAOYSA-N
MW287.33 g/mol
LogP1.87
Rot. Bonds5

About 3-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine

3-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine (PubChem CID 82544696) has the molecular formula C14H20F3N3 and a molecular weight of 287.33 g/mol. Its IUPAC name is 3-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine
PubChem CID82544696
Molecular FormulaC14H20F3N3
Molecular Weight287.33 g/mol
Exact Mass287.16
IUPAC Name3-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCN1Cc2c(cc(F)c(F)c2F)C1CN
InChIInChI=1S/C14H20F3N3/c1-19(2)4-3-5-20-8-10-9(12(20)7-18)6-11(15)14(17)13(10)16/h6,12H,3-5,7-8,18H2,1-2H3
InChIKeyXQMMDYRKMAWPEQ-UHFFFAOYSA-N
XLogP1.87
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine (CID 82544696) is 3-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCN1Cc2c(cc(F)c(F)c2F)C1CN.
What is the InChIKey of 3-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is XQMMDYRKMAWPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3/c1-19(2)4-3-5-20-8-10-9(12(20)7-18)6-11(15)14(17)13(10)16/h6,12H,3-5,7-8,18H2,1-2H3.
What are the key properties of 3-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine?
3-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 287.33 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 82544696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).