(2S)-1-ethyl-4-methyl-2-(trichloromethyl)-2H-quinoline

C13H14Cl3N — CID 902094

IUPAC(2S)-1-ethyl-4-methyl-2-(trichloromethyl)-2H-quinoline
SMILESCCN1c2ccccc2C(C)=C[C@H]1C(Cl)(Cl)Cl
InChIInChI=1S/C13H14Cl3N/c1-3-17-11-7-5-4-6-10(11)9(2)8-12(17)13(14,15)16/h4-8,12H,3H2,1-2H3/t12-/m0/s1
InChIKeyNVBYZEBSJOXEGH-LBPRGKRZSA-N
MW290.62 g/mol
LogP4.67
Rot. Bonds1

About (2S)-1-ethyl-4-methyl-2-(trichloromethyl)-2H-quinoline

(2S)-1-ethyl-4-methyl-2-(trichloromethyl)-2H-quinoline (PubChem CID 902094) has the molecular formula C13H14Cl3N and a molecular weight of 290.62 g/mol. Its IUPAC name is (2S)-1-ethyl-4-methyl-2-(trichloromethyl)-2H-quinoline.

Molecular Properties

Compound Name(2S)-1-ethyl-4-methyl-2-(trichloromethyl)-2H-quinoline
PubChem CID902094
Molecular FormulaC13H14Cl3N
Molecular Weight290.62 g/mol
Exact Mass289.02
IUPAC Name(2S)-1-ethyl-4-methyl-2-(trichloromethyl)-2H-quinoline
SMILESCCN1c2ccccc2C(C)=C[C@H]1C(Cl)(Cl)Cl
InChIInChI=1S/C13H14Cl3N/c1-3-17-11-7-5-4-6-10(11)9(2)8-12(17)13(14,15)16/h4-8,12H,3H2,1-2H3/t12-/m0/s1
InChIKeyNVBYZEBSJOXEGH-LBPRGKRZSA-N
XLogP4.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.62
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-1-ethyl-4-methyl-2-(trichloromethyl)-2H-quinoline with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-1,3-diethyl-2H-benzimidazole
CID 69082202
2-(2,3,5-trimethyl-2,3-dihydro-1-benzazepin-1-yl)ethanamine
CID 10036849
1,2,4-trimethyl-2H-quinoline
CID 19781411
1,3-diethyl-2-iodo-2H-benzimidazole
CID 67548155
1-ethyl-2-phenyl-2H-quinoline-4-carboxylic acid
CID 70170471
1-ethyl-3-methyl-2-(trifluoromethyl)-2H-benzimidazole;hydron;hexafluorophosphate
CID 174842775
3-propyl-2-(trichloromethyl)-2H-1,3-benzoxazole
CID 121224214
9-ethyl-6-fluoren-9-ylidene-8aH-carbazole
CID 66603025
14-ethyl-15-methyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaen-8-one
CID 23263886
1-ethyl-2H-indol-3-one
CID 22323565
1-ethyl-3-methyl-2H-benzimidazole-2-carboxylic acid
CID 175398935
4-(2-chlorophenyl)-1-ethyl-5-methylpyrazole
CID 162636745

Frequently Asked Questions

What is the IUPAC name of (2S)-1-ethyl-4-methyl-2-(trichloromethyl)-2H-quinoline?
The IUPAC name of (2S)-1-ethyl-4-methyl-2-(trichloromethyl)-2H-quinoline (CID 902094) is (2S)-1-ethyl-4-methyl-2-(trichloromethyl)-2H-quinoline.
What is the SMILES notation for (2S)-1-ethyl-4-methyl-2-(trichloromethyl)-2H-quinoline?
The canonical SMILES for (2S)-1-ethyl-4-methyl-2-(trichloromethyl)-2H-quinoline is CCN1c2ccccc2C(C)=C[C@H]1C(Cl)(Cl)Cl.
What is the InChIKey of (2S)-1-ethyl-4-methyl-2-(trichloromethyl)-2H-quinoline?
The InChIKey is NVBYZEBSJOXEGH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14Cl3N/c1-3-17-11-7-5-4-6-10(11)9(2)8-12(17)13(14,15)16/h4-8,12H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-1-ethyl-4-methyl-2-(trichloromethyl)-2H-quinoline?
(2S)-1-ethyl-4-methyl-2-(trichloromethyl)-2H-quinoline has a molecular weight of 290.62 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-ethyl-4-methyl-2-(trichloromethyl)-2H-quinoline is sourced from PubChem (CID 902094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).