N-[5-cyclopropyl-2-methyl-2-(2,2,2-trifluoroethyl)pent-4-ynyl]-8-fluoroquinolin-3-amine

C20H20F4N2 — CID 151289751

IUPACN-[5-cyclopropyl-2-methyl-2-(2,2,2-trifluoroethyl)pent-4-ynyl]-8-fluoroquinolin-3-amine
SMILESCC(CC#CC1CC1)(CNc1cnc2c(F)cccc2c1)CC(F)(F)F
InChIInChI=1S/C20H20F4N2/c1-19(12-20(22,23)24,9-3-4-14-7-8-14)13-26-16-10-15-5-2-6-17(21)18(15)25-11-16/h2,5-6,10-11,14,26H,7-9,12-13H2,1H3
InChIKeyAGMDZADBBLLPLQ-UHFFFAOYSA-N
MW364.39 g/mol
LogP5.55
Rot. Bonds5

About N-[5-cyclopropyl-2-methyl-2-(2,2,2-trifluoroethyl)pent-4-ynyl]-8-fluoroquinolin-3-amine

N-[5-cyclopropyl-2-methyl-2-(2,2,2-trifluoroethyl)pent-4-ynyl]-8-fluoroquinolin-3-amine (PubChem CID 151289751) has the molecular formula C20H20F4N2 and a molecular weight of 364.39 g/mol. Its IUPAC name is N-[5-cyclopropyl-2-methyl-2-(2,2,2-trifluoroethyl)pent-4-ynyl]-8-fluoroquinolin-3-amine.

Molecular Properties

Compound NameN-[5-cyclopropyl-2-methyl-2-(2,2,2-trifluoroethyl)pent-4-ynyl]-8-fluoroquinolin-3-amine
PubChem CID151289751
Molecular FormulaC20H20F4N2
Molecular Weight364.39 g/mol
Exact Mass364.16
IUPAC NameN-[5-cyclopropyl-2-methyl-2-(2,2,2-trifluoroethyl)pent-4-ynyl]-8-fluoroquinolin-3-amine
SMILESCC(CC#CC1CC1)(CNc1cnc2c(F)cccc2c1)CC(F)(F)F
InChIInChI=1S/C20H20F4N2/c1-19(12-20(22,23)24,9-3-4-14-7-8-14)13-26-16-10-15-5-2-6-17(21)18(15)25-11-16/h2,5-6,10-11,14,26H,7-9,12-13H2,1H3
InChIKeyAGMDZADBBLLPLQ-UHFFFAOYSA-N
XLogP5.55
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.39
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyclopropyl-2-methyl-2-(2,2,2-trifluoroethyl)pent-4-ynyl]-8-fluoroquinolin-3-amine?
The IUPAC name of N-[5-cyclopropyl-2-methyl-2-(2,2,2-trifluoroethyl)pent-4-ynyl]-8-fluoroquinolin-3-amine (CID 151289751) is N-[5-cyclopropyl-2-methyl-2-(2,2,2-trifluoroethyl)pent-4-ynyl]-8-fluoroquinolin-3-amine.
What is the SMILES notation for N-[5-cyclopropyl-2-methyl-2-(2,2,2-trifluoroethyl)pent-4-ynyl]-8-fluoroquinolin-3-amine?
The canonical SMILES for N-[5-cyclopropyl-2-methyl-2-(2,2,2-trifluoroethyl)pent-4-ynyl]-8-fluoroquinolin-3-amine is CC(CC#CC1CC1)(CNc1cnc2c(F)cccc2c1)CC(F)(F)F.
What is the InChIKey of N-[5-cyclopropyl-2-methyl-2-(2,2,2-trifluoroethyl)pent-4-ynyl]-8-fluoroquinolin-3-amine?
The InChIKey is AGMDZADBBLLPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2/c1-19(12-20(22,23)24,9-3-4-14-7-8-14)13-26-16-10-15-5-2-6-17(21)18(15)25-11-16/h2,5-6,10-11,14,26H,7-9,12-13H2,1H3.
What are the key properties of N-[5-cyclopropyl-2-methyl-2-(2,2,2-trifluoroethyl)pent-4-ynyl]-8-fluoroquinolin-3-amine?
N-[5-cyclopropyl-2-methyl-2-(2,2,2-trifluoroethyl)pent-4-ynyl]-8-fluoroquinolin-3-amine has a molecular weight of 364.39 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyclopropyl-2-methyl-2-(2,2,2-trifluoroethyl)pent-4-ynyl]-8-fluoroquinolin-3-amine is sourced from PubChem (CID 151289751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).