2-(ethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine

C19H18F3N3S — CID 142609996

IUPAC2-(ethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine
SMILESCCNCc1ccc2cccc(NSc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C19H18F3N3S/c1-2-23-12-15-9-6-13-4-3-5-17(18(13)24-15)25-26-16-10-7-14(8-11-16)19(20,21)22/h3-11,23,25H,2,12H2,1H3
InChIKeyGKCRDMOGKWBFAZ-UHFFFAOYSA-N
MW377.44 g/mol
LogP5.48
Rot. Bonds6

About 2-(ethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine

2-(ethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine (PubChem CID 142609996) has the molecular formula C19H18F3N3S and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-(ethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine.

Molecular Properties

Compound Name2-(ethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine
PubChem CID142609996
Molecular FormulaC19H18F3N3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name2-(ethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine
SMILESCCNCc1ccc2cccc(NSc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C19H18F3N3S/c1-2-23-12-15-9-6-13-4-3-5-17(18(13)24-15)25-26-16-10-7-14(8-11-16)19(20,21)22/h3-11,23,25H,2,12H2,1H3
InChIKeyGKCRDMOGKWBFAZ-UHFFFAOYSA-N
XLogP5.48
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine?
The IUPAC name of 2-(ethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine (CID 142609996) is 2-(ethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine.
What is the SMILES notation for 2-(ethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine?
The canonical SMILES for 2-(ethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine is CCNCc1ccc2cccc(NSc3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 2-(ethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine?
The InChIKey is GKCRDMOGKWBFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3S/c1-2-23-12-15-9-6-13-4-3-5-17(18(13)24-15)25-26-16-10-7-14(8-11-16)19(20,21)22/h3-11,23,25H,2,12H2,1H3.
What are the key properties of 2-(ethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine?
2-(ethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine has a molecular weight of 377.44 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine is sourced from PubChem (CID 142609996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).