5-N-ethyl-3-methyl-5-N-(2,2,2-trifluoroethyl)isoquinoline-5,8-diamine

C14H16F3N3 — CID 102713250

IUPAC5-N-ethyl-3-methyl-5-N-(2,2,2-trifluoroethyl)isoquinoline-5,8-diamine
SMILESCCN(CC(F)(F)F)c1ccc(N)c2cnc(C)cc12
InChIInChI=1S/C14H16F3N3/c1-3-20(8-14(15,16)17)13-5-4-12(18)11-7-19-9(2)6-10(11)13/h4-7H,3,8,18H2,1-2H3
InChIKeyWUHIOUBWTARNLV-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.51
Rot. Bonds3

About 5-N-ethyl-3-methyl-5-N-(2,2,2-trifluoroethyl)isoquinoline-5,8-diamine

5-N-ethyl-3-methyl-5-N-(2,2,2-trifluoroethyl)isoquinoline-5,8-diamine (PubChem CID 102713250) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 5-N-ethyl-3-methyl-5-N-(2,2,2-trifluoroethyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-ethyl-3-methyl-5-N-(2,2,2-trifluoroethyl)isoquinoline-5,8-diamine
PubChem CID102713250
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name5-N-ethyl-3-methyl-5-N-(2,2,2-trifluoroethyl)isoquinoline-5,8-diamine
SMILESCCN(CC(F)(F)F)c1ccc(N)c2cnc(C)cc12
InChIInChI=1S/C14H16F3N3/c1-3-20(8-14(15,16)17)13-5-4-12(18)11-7-19-9(2)6-10(11)13/h4-7H,3,8,18H2,1-2H3
InChIKeyWUHIOUBWTARNLV-UHFFFAOYSA-N
XLogP3.51
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-ethyl-3-methyl-5-N-(2,2,2-trifluoroethyl)isoquinoline-5,8-diamine?
The IUPAC name of 5-N-ethyl-3-methyl-5-N-(2,2,2-trifluoroethyl)isoquinoline-5,8-diamine (CID 102713250) is 5-N-ethyl-3-methyl-5-N-(2,2,2-trifluoroethyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-ethyl-3-methyl-5-N-(2,2,2-trifluoroethyl)isoquinoline-5,8-diamine?
The canonical SMILES for 5-N-ethyl-3-methyl-5-N-(2,2,2-trifluoroethyl)isoquinoline-5,8-diamine is CCN(CC(F)(F)F)c1ccc(N)c2cnc(C)cc12.
What is the InChIKey of 5-N-ethyl-3-methyl-5-N-(2,2,2-trifluoroethyl)isoquinoline-5,8-diamine?
The InChIKey is WUHIOUBWTARNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c1-3-20(8-14(15,16)17)13-5-4-12(18)11-7-19-9(2)6-10(11)13/h4-7H,3,8,18H2,1-2H3.
What are the key properties of 5-N-ethyl-3-methyl-5-N-(2,2,2-trifluoroethyl)isoquinoline-5,8-diamine?
5-N-ethyl-3-methyl-5-N-(2,2,2-trifluoroethyl)isoquinoline-5,8-diamine has a molecular weight of 283.30 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-ethyl-3-methyl-5-N-(2,2,2-trifluoroethyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 102713250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).