1-amino-N-ethyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide

C14H14F3N3O — CID 62161690

IUPAC1-amino-N-ethyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
SMILESCCN(CC(F)(F)F)C(=O)c1cc2ccccc2c(N)n1
InChIInChI=1S/C14H14F3N3O/c1-2-20(8-14(15,16)17)13(21)11-7-9-5-3-4-6-10(9)12(18)19-11/h3-7H,2,8H2,1H3,(H2,18,19)
InChIKeyAIQXPAGTQSCZHX-UHFFFAOYSA-N
MW297.28 g/mol
LogP2.84
Rot. Bonds3

About 1-amino-N-ethyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide

1-amino-N-ethyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide (PubChem CID 62161690) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-amino-N-ethyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-amino-N-ethyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
PubChem CID62161690
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC Name1-amino-N-ethyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
SMILESCCN(CC(F)(F)F)C(=O)c1cc2ccccc2c(N)n1
InChIInChI=1S/C14H14F3N3O/c1-2-20(8-14(15,16)17)13(21)11-7-9-5-3-4-6-10(9)12(18)19-11/h3-7H,2,8H2,1H3,(H2,18,19)
InChIKeyAIQXPAGTQSCZHX-UHFFFAOYSA-N
XLogP2.84
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-ethyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
The IUPAC name of 1-amino-N-ethyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide (CID 62161690) is 1-amino-N-ethyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-amino-N-ethyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-amino-N-ethyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide is CCN(CC(F)(F)F)C(=O)c1cc2ccccc2c(N)n1.
What is the InChIKey of 1-amino-N-ethyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
The InChIKey is AIQXPAGTQSCZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O/c1-2-20(8-14(15,16)17)13(21)11-7-9-5-3-4-6-10(9)12(18)19-11/h3-7H,2,8H2,1H3,(H2,18,19).
What are the key properties of 1-amino-N-ethyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
1-amino-N-ethyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide has a molecular weight of 297.28 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-ethyl-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 62161690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).