(4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydroquinolin-4-amine

C12H17F3N2 — CID 162554635

IUPAC(4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydroquinolin-4-amine
SMILESCCC1C[C@H](N)C2CC(C(F)(F)F)=CC=C2N1
InChIInChI=1S/C12H17F3N2/c1-2-8-6-10(16)9-5-7(12(13,14)15)3-4-11(9)17-8/h3-4,8-10,17H,2,5-6,16H2,1H3/t8?,9?,10-/m0/s1
InChIKeyWDBAZMYHTBOBJS-RTBKNWGFSA-N
MW246.28 g/mol
LogP2.48
Rot. Bonds1

About (4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydroquinolin-4-amine

(4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydroquinolin-4-amine (PubChem CID 162554635) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is (4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydroquinolin-4-amine.

Molecular Properties

Compound Name(4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydroquinolin-4-amine
PubChem CID162554635
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name(4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydroquinolin-4-amine
SMILESCCC1C[C@H](N)C2CC(C(F)(F)F)=CC=C2N1
InChIInChI=1S/C12H17F3N2/c1-2-8-6-10(16)9-5-7(12(13,14)15)3-4-11(9)17-8/h3-4,8-10,17H,2,5-6,16H2,1H3/t8?,9?,10-/m0/s1
InChIKeyWDBAZMYHTBOBJS-RTBKNWGFSA-N
XLogP2.48
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydroquinolin-4-amine with MolForge

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Related Compounds

4-(Difluoromethylidene)-tetrahydroquinoline
CID 171378030
Octahydrobenzo[g]quinoline
CID 69368048
trans-Octahydrobenzo[g]quinoline
CID 129712244
(2R)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 68112155
(2R)-4-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70327342
(2R,3R)-3-ethyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70903487
N-[(5Z,6E)-3-[(Z)-2-amino-1,1-difluorohept-2-en-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085563
1-N-(3,3-difluorobutan-2-yl)-1,2,8,8a-tetrahydronaphthalene-1,8-diamine
CID 89636877
8-N-(3,3-difluorobutan-2-yl)-1,8a-dihydronaphthalene-1,8-diamine
CID 89637017
5-fluoro-2-[1-(6-methylpiperidin-3-yl)ethylidene]-1H-pyridine
CID 123278977
(3E,5R,6E)-2-(1,2,4a,5,6,7-hexahydroquinolin-3-yl)-8,8-difluoro-5,7-dimethylocta-1,3,6-trien-3-amine
CID 130242712
4-(3-Fluoro-4-propan-2-ylcyclohexa-1,3-dien-1-yl)piperidine
CID 139409634

Frequently Asked Questions

What is the IUPAC name of (4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydroquinolin-4-amine?
The IUPAC name of (4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydroquinolin-4-amine (CID 162554635) is (4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydroquinolin-4-amine.
What is the SMILES notation for (4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydroquinolin-4-amine?
The canonical SMILES for (4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydroquinolin-4-amine is CCC1C[C@H](N)C2CC(C(F)(F)F)=CC=C2N1.
What is the InChIKey of (4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydroquinolin-4-amine?
The InChIKey is WDBAZMYHTBOBJS-RTBKNWGFSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-2-8-6-10(16)9-5-7(12(13,14)15)3-4-11(9)17-8/h3-4,8-10,17H,2,5-6,16H2,1H3/t8?,9?,10-/m0/s1.
What are the key properties of (4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydroquinolin-4-amine?
(4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydroquinolin-4-amine has a molecular weight of 246.28 g/mol, XLogP of 2.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydroquinolin-4-amine is sourced from PubChem (CID 162554635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).