6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,8a-dihydroquinolin-4-amine

C13H11F3N4 — CID 89191501

IUPAC6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,8a-dihydroquinolin-4-amine
SMILESNC1=C2C=C(c3cn[nH]c3C(F)(F)F)C=CC2NC=C1
InChIInChI=1S/C13H11F3N4/c14-13(15,16)12-9(6-19-20-12)7-1-2-11-8(5-7)10(17)3-4-18-11/h1-6,11,18H,17H2,(H,19,20)
InChIKeyDTSPNALGEUHMSW-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.08
Rot. Bonds1

About 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,8a-dihydroquinolin-4-amine

6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,8a-dihydroquinolin-4-amine (PubChem CID 89191501) has the molecular formula C13H11F3N4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,8a-dihydroquinolin-4-amine.

Molecular Properties

Compound Name6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,8a-dihydroquinolin-4-amine
PubChem CID89191501
Molecular FormulaC13H11F3N4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,8a-dihydroquinolin-4-amine
SMILESNC1=C2C=C(c3cn[nH]c3C(F)(F)F)C=CC2NC=C1
InChIInChI=1S/C13H11F3N4/c14-13(15,16)12-9(6-19-20-12)7-1-2-11-8(5-7)10(17)3-4-18-11/h1-6,11,18H,17H2,(H,19,20)
InChIKeyDTSPNALGEUHMSW-UHFFFAOYSA-N
XLogP2.08
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,8a-dihydroquinolin-4-amine?
The IUPAC name of 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,8a-dihydroquinolin-4-amine (CID 89191501) is 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,8a-dihydroquinolin-4-amine.
What is the SMILES notation for 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,8a-dihydroquinolin-4-amine?
The canonical SMILES for 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,8a-dihydroquinolin-4-amine is NC1=C2C=C(c3cn[nH]c3C(F)(F)F)C=CC2NC=C1.
What is the InChIKey of 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,8a-dihydroquinolin-4-amine?
The InChIKey is DTSPNALGEUHMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4/c14-13(15,16)12-9(6-19-20-12)7-1-2-11-8(5-7)10(17)3-4-18-11/h1-6,11,18H,17H2,(H,19,20).
What are the key properties of 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,8a-dihydroquinolin-4-amine?
6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,8a-dihydroquinolin-4-amine has a molecular weight of 280.25 g/mol, XLogP of 2.08, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,8a-dihydroquinolin-4-amine is sourced from PubChem (CID 89191501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).