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

C12H10F3N3O — CID 62153424

IUPAC1-amino-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
SMILESNc1nc(C(=O)NCC(F)(F)F)cc2ccccc12
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)6-17-11(19)9-5-7-3-1-2-4-8(7)10(16)18-9/h1-5H,6H2,(H2,16,18)(H,17,19)
InChIKeyYCCKIQVBYHUGKC-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.11
Rot. Bonds2

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

1-amino-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide (PubChem CID 62153424) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 1-amino-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-amino-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
PubChem CID62153424
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name1-amino-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
SMILESNc1nc(C(=O)NCC(F)(F)F)cc2ccccc12
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)6-17-11(19)9-5-7-3-1-2-4-8(7)10(16)18-9/h1-5H,6H2,(H2,16,18)(H,17,19)
InChIKeyYCCKIQVBYHUGKC-UHFFFAOYSA-N
XLogP2.11
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
The IUPAC name of 1-amino-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide (CID 62153424) is 1-amino-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-amino-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-amino-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide is Nc1nc(C(=O)NCC(F)(F)F)cc2ccccc12.
What is the InChIKey of 1-amino-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
The InChIKey is YCCKIQVBYHUGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c13-12(14,15)6-17-11(19)9-5-7-3-1-2-4-8(7)10(16)18-9/h1-5H,6H2,(H2,16,18)(H,17,19).
What are the key properties of 1-amino-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide?
1-amino-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide has a molecular weight of 269.23 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 62153424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).