2-[(2S,3S)-3-methyloxiran-2-yl]-8-(trifluoromethyl)quinoline

C13H10F3NO — CID 101096730

IUPAC2-[(2S,3S)-3-methyloxiran-2-yl]-8-(trifluoromethyl)quinoline
SMILESC[C@@H]1O[C@H]1c1ccc2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C13H10F3NO/c1-7-12(18-7)10-6-5-8-3-2-4-9(11(8)17-10)13(14,15)16/h2-7,12H,1H3/t7-,12+/m0/s1
InChIKeyFMULFSQZCBEWLB-JVXZTZIISA-N
MW253.22 g/mol
LogP3.71
Rot. Bonds1

About 2-[(2S,3S)-3-methyloxiran-2-yl]-8-(trifluoromethyl)quinoline

2-[(2S,3S)-3-methyloxiran-2-yl]-8-(trifluoromethyl)quinoline (PubChem CID 101096730) has the molecular formula C13H10F3NO and a molecular weight of 253.22 g/mol. Its IUPAC name is 2-[(2S,3S)-3-methyloxiran-2-yl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name2-[(2S,3S)-3-methyloxiran-2-yl]-8-(trifluoromethyl)quinoline
PubChem CID101096730
Molecular FormulaC13H10F3NO
Molecular Weight253.22 g/mol
Exact Mass253.07
IUPAC Name2-[(2S,3S)-3-methyloxiran-2-yl]-8-(trifluoromethyl)quinoline
SMILESC[C@@H]1O[C@H]1c1ccc2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C13H10F3NO/c1-7-12(18-7)10-6-5-8-3-2-4-9(11(8)17-10)13(14,15)16/h2-7,12H,1H3/t7-,12+/m0/s1
InChIKeyFMULFSQZCBEWLB-JVXZTZIISA-N
XLogP3.71
TPSA25.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-4-yl-8-(trifluoromethyl)quinoline
CID 70241298
2-(5-methylpiperidin-3-yl)-8-(trifluoromethyl)quinoline
CID 134229175
2-(3-methyloxiran-2-yl)quinoline
CID 10330043
2-(2,2,4,4-tetramethylpentan-3-yl)-8-(trifluoromethyl)quinoline
CID 140769903
2-[(E)-prop-1-enyl]-8-(trifluoromethyl)quinoline
CID 101096726
2-[8-(trifluoromethyl)quinolin-2-yl]acetonitrile
CID 82243374
3-chloro-2,8-bis(trifluoromethyl)quinoline
CID 22730365
2-fluoro-4-(trifluoromethyl)-1,3-benzoxazole
CID 130953338
2-[4,5-bis(trifluoromethyl)-2,3-dihydro-1H-imidazol-2-yl]-1,10-phenanthroline
CID 131966789
2-[3-[2-(3,4-dichlorophenyl)ethynyl]phenyl]-8-(trifluoromethyl)quinoline
CID 150846477
2-chloro-3-methoxy-8-(trifluoromethyl)quinoline
CID 117246675
1-tert-butyl-8-(trifluoromethyl)naphthalene
CID 155794359

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-methyloxiran-2-yl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 2-[(2S,3S)-3-methyloxiran-2-yl]-8-(trifluoromethyl)quinoline (CID 101096730) is 2-[(2S,3S)-3-methyloxiran-2-yl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 2-[(2S,3S)-3-methyloxiran-2-yl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 2-[(2S,3S)-3-methyloxiran-2-yl]-8-(trifluoromethyl)quinoline is C[C@@H]1O[C@H]1c1ccc2cccc(C(F)(F)F)c2n1.
What is the InChIKey of 2-[(2S,3S)-3-methyloxiran-2-yl]-8-(trifluoromethyl)quinoline?
The InChIKey is FMULFSQZCBEWLB-JVXZTZIISA-N. The full InChI is InChI=1S/C13H10F3NO/c1-7-12(18-7)10-6-5-8-3-2-4-9(11(8)17-10)13(14,15)16/h2-7,12H,1H3/t7-,12+/m0/s1.
What are the key properties of 2-[(2S,3S)-3-methyloxiran-2-yl]-8-(trifluoromethyl)quinoline?
2-[(2S,3S)-3-methyloxiran-2-yl]-8-(trifluoromethyl)quinoline has a molecular weight of 253.22 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-methyloxiran-2-yl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 101096730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).