3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone

C17H19F4NO — CID 60589048

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(F)c(C(F)(F)F)c1)N1CCCC2CCCCC21
InChIInChI=1S/C17H19F4NO/c18-14-8-7-12(10-13(14)17(19,20)21)16(23)22-9-3-5-11-4-1-2-6-15(11)22/h7-8,10-11,15H,1-6,9H2
InChIKeyISROXKLVHSEVPC-UHFFFAOYSA-N
MW329.34 g/mol
LogP4.64
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 60589048) has the molecular formula C17H19F4NO and a molecular weight of 329.34 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
PubChem CID60589048
Molecular FormulaC17H19F4NO
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(F)c(C(F)(F)F)c1)N1CCCC2CCCCC21
InChIInChI=1S/C17H19F4NO/c18-14-8-7-12(10-13(14)17(19,20)21)16(23)22-9-3-5-11-4-1-2-6-15(11)22/h7-8,10-11,15H,1-6,9H2
InChIKeyISROXKLVHSEVPC-UHFFFAOYSA-N
XLogP4.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

(2-cyclopentylpyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027342
[2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 80662907
benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 166200565
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
(2-cyclopropylpyrrolidin-1-yl)-(4-fluorophenyl)methanone
CID 110871773
[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129397844
2-(2-cyclopentylpyrrolidine-1-carbonyl)fluoren-9-one
CID 55906672
(2-cyclopentylpyrrolidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103951831
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone
CID 102739427
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-chloro-4-hydroxyphenyl)methanone
CID 43422703
(2-cyclopentylpyrrolidin-1-yl)-(6-fluoro-3-pyridinyl)methanone
CID 63978793
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone (CID 60589048) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(F)c(C(F)(F)F)c1)N1CCCC2CCCCC21.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is ISROXKLVHSEVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4NO/c18-14-8-7-12(10-13(14)17(19,20)21)16(23)22-9-3-5-11-4-1-2-6-15(11)22/h7-8,10-11,15H,1-6,9H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 329.34 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 60589048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).