5-(3-hydroxypropylamino)-4-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one

C13H17F3N2O2 — CID 156504664

IUPAC5-(3-hydroxypropylamino)-4-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
SMILESO=c1cc(C(F)(F)F)c2c([nH]1)CCCC2NCCCO
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)8-7-11(20)18-10-4-1-3-9(12(8)10)17-5-2-6-19/h7,9,17,19H,1-6H2,(H,18,20)
InChIKeyIIXFQKCUSUSLPA-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.74
Rot. Bonds4

About 5-(3-hydroxypropylamino)-4-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one

5-(3-hydroxypropylamino)-4-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one (PubChem CID 156504664) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 5-(3-hydroxypropylamino)-4-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-(3-hydroxypropylamino)-4-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
PubChem CID156504664
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name5-(3-hydroxypropylamino)-4-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
SMILESO=c1cc(C(F)(F)F)c2c([nH]1)CCCC2NCCCO
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)8-7-11(20)18-10-4-1-3-9(12(8)10)17-5-2-6-19/h7,9,17,19H,1-6H2,(H,18,20)
InChIKeyIIXFQKCUSUSLPA-UHFFFAOYSA-N
XLogP1.74
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypropylamino)-4-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The IUPAC name of 5-(3-hydroxypropylamino)-4-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one (CID 156504664) is 5-(3-hydroxypropylamino)-4-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one.
What is the SMILES notation for 5-(3-hydroxypropylamino)-4-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The canonical SMILES for 5-(3-hydroxypropylamino)-4-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one is O=c1cc(C(F)(F)F)c2c([nH]1)CCCC2NCCCO.
What is the InChIKey of 5-(3-hydroxypropylamino)-4-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The InChIKey is IIXFQKCUSUSLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c14-13(15,16)8-7-11(20)18-10-4-1-3-9(12(8)10)17-5-2-6-19/h7,9,17,19H,1-6H2,(H,18,20).
What are the key properties of 5-(3-hydroxypropylamino)-4-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one?
5-(3-hydroxypropylamino)-4-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one has a molecular weight of 290.29 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropylamino)-4-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one is sourced from PubChem (CID 156504664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).