[(6-cyclopropyl-1,1,1-trifluoro-3-methylhex-5-yn-3-yl)amino]-(8-fluoroquinolin-3-yl)methanol

C20H20F4N2O — CID 166682810

IUPAC[(6-cyclopropyl-1,1,1-trifluoro-3-methylhex-5-yn-3-yl)amino]-(8-fluoroquinolin-3-yl)methanol
SMILESCC(CC#CC1CC1)(CC(F)(F)F)NC(O)c1cnc2c(F)cccc2c1
InChIInChI=1S/C20H20F4N2O/c1-19(12-20(22,23)24,9-3-4-13-7-8-13)26-18(27)15-10-14-5-2-6-16(21)17(14)25-11-15/h2,5-6,10-11,13,18,26-27H,7-9,12H2,1H3
InChIKeyDTDXZIWLINFWIR-UHFFFAOYSA-N
MW380.39 g/mol
LogP4.47
Rot. Bonds5

About [(6-cyclopropyl-1,1,1-trifluoro-3-methylhex-5-yn-3-yl)amino]-(8-fluoroquinolin-3-yl)methanol

[(6-cyclopropyl-1,1,1-trifluoro-3-methylhex-5-yn-3-yl)amino]-(8-fluoroquinolin-3-yl)methanol (PubChem CID 166682810) has the molecular formula C20H20F4N2O and a molecular weight of 380.39 g/mol. Its IUPAC name is [(6-cyclopropyl-1,1,1-trifluoro-3-methylhex-5-yn-3-yl)amino]-(8-fluoroquinolin-3-yl)methanol.

Molecular Properties

Compound Name[(6-cyclopropyl-1,1,1-trifluoro-3-methylhex-5-yn-3-yl)amino]-(8-fluoroquinolin-3-yl)methanol
PubChem CID166682810
Molecular FormulaC20H20F4N2O
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name[(6-cyclopropyl-1,1,1-trifluoro-3-methylhex-5-yn-3-yl)amino]-(8-fluoroquinolin-3-yl)methanol
SMILESCC(CC#CC1CC1)(CC(F)(F)F)NC(O)c1cnc2c(F)cccc2c1
InChIInChI=1S/C20H20F4N2O/c1-19(12-20(22,23)24,9-3-4-13-7-8-13)26-18(27)15-10-14-5-2-6-16(21)17(14)25-11-15/h2,5-6,10-11,13,18,26-27H,7-9,12H2,1H3
InChIKeyDTDXZIWLINFWIR-UHFFFAOYSA-N
XLogP4.47
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(6-cyclopropyl-1,1,1-trifluoro-3-methylhex-5-yn-3-yl)amino]-(8-fluoroquinolin-3-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(6-cyclopropyl-1,1,1-trifluoro-3-methylhex-5-yn-3-yl)amino]-(8-fluoroquinolin-3-yl)methanol?
The IUPAC name of [(6-cyclopropyl-1,1,1-trifluoro-3-methylhex-5-yn-3-yl)amino]-(8-fluoroquinolin-3-yl)methanol (CID 166682810) is [(6-cyclopropyl-1,1,1-trifluoro-3-methylhex-5-yn-3-yl)amino]-(8-fluoroquinolin-3-yl)methanol.
What is the SMILES notation for [(6-cyclopropyl-1,1,1-trifluoro-3-methylhex-5-yn-3-yl)amino]-(8-fluoroquinolin-3-yl)methanol?
The canonical SMILES for [(6-cyclopropyl-1,1,1-trifluoro-3-methylhex-5-yn-3-yl)amino]-(8-fluoroquinolin-3-yl)methanol is CC(CC#CC1CC1)(CC(F)(F)F)NC(O)c1cnc2c(F)cccc2c1.
What is the InChIKey of [(6-cyclopropyl-1,1,1-trifluoro-3-methylhex-5-yn-3-yl)amino]-(8-fluoroquinolin-3-yl)methanol?
The InChIKey is DTDXZIWLINFWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O/c1-19(12-20(22,23)24,9-3-4-13-7-8-13)26-18(27)15-10-14-5-2-6-16(21)17(14)25-11-15/h2,5-6,10-11,13,18,26-27H,7-9,12H2,1H3.
What are the key properties of [(6-cyclopropyl-1,1,1-trifluoro-3-methylhex-5-yn-3-yl)amino]-(8-fluoroquinolin-3-yl)methanol?
[(6-cyclopropyl-1,1,1-trifluoro-3-methylhex-5-yn-3-yl)amino]-(8-fluoroquinolin-3-yl)methanol has a molecular weight of 380.39 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-cyclopropyl-1,1,1-trifluoro-3-methylhex-5-yn-3-yl)amino]-(8-fluoroquinolin-3-yl)methanol is sourced from PubChem (CID 166682810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).