1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide

C14H14F3N3O — CID 106772541

IUPAC1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
SMILESNc1ncc(C(=O)NCCCC(F)(F)F)c2ccccc12
InChIInChI=1S/C14H14F3N3O/c15-14(16,17)6-3-7-19-13(21)11-8-20-12(18)10-5-2-1-4-9(10)11/h1-2,4-5,8H,3,6-7H2,(H2,18,20)(H,19,21)
InChIKeyKQKBTRGIEZROHP-UHFFFAOYSA-N
MW297.28 g/mol
LogP2.89
Rot. Bonds4

About 1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide

1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide (PubChem CID 106772541) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
PubChem CID106772541
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC Name1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
SMILESNc1ncc(C(=O)NCCCC(F)(F)F)c2ccccc12
InChIInChI=1S/C14H14F3N3O/c15-14(16,17)6-3-7-19-13(21)11-8-20-12(18)10-5-2-1-4-9(10)11/h1-2,4-5,8H,3,6-7H2,(H2,18,20)(H,19,21)
InChIKeyKQKBTRGIEZROHP-UHFFFAOYSA-N
XLogP2.89
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
CID 106766302
1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide
CID 106770080
2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate
CID 106772640
2-amino-N-(4,4,4-trifluorobutyl)quinoline-4-carboxamide
CID 115522077
1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide
CID 106769712
1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide
CID 106771455
1-amino-N-[2-(1H-imidazol-2-yl)ethyl]isoquinoline-4-carboxamide
CID 106772922
1-amino-N-(cyclopropylmethyl)isoquinoline-4-carboxamide
CID 106770157
1-amino-N-[2-(1,3-thiazol-4-yl)ethyl]isoquinoline-4-carboxamide
CID 106771922
1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide
CID 106772878
1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide
CID 106773007
1-amino-N-[1-(trifluoromethyl)cyclopropyl]isoquinoline-4-carboxamide
CID 106218185

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide (CID 106772541) is 1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide is Nc1ncc(C(=O)NCCCC(F)(F)F)c2ccccc12.
What is the InChIKey of 1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide?
The InChIKey is KQKBTRGIEZROHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O/c15-14(16,17)6-3-7-19-13(21)11-8-20-12(18)10-5-2-1-4-9(10)11/h1-2,4-5,8H,3,6-7H2,(H2,18,20)(H,19,21).
What are the key properties of 1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide?
1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide has a molecular weight of 297.28 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106772541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).