1,1-difluoro-1-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpropan-2-one

C13H8F5NOS — CID 10758107

IUPAC1,1-difluoro-1-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpropan-2-one
SMILESCC(=O)C(F)(F)Sc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C13H8F5NOS/c1-7(20)13(17,18)21-11-4-5-19-10-6-8(12(14,15)16)2-3-9(10)11/h2-6H,1H3
InChIKeyUFMFBDKPYOZDDH-UHFFFAOYSA-N
MW321.27 g/mol
LogP4.53
Rot. Bonds3

About 1,1-difluoro-1-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpropan-2-one

1,1-difluoro-1-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpropan-2-one (PubChem CID 10758107) has the molecular formula C13H8F5NOS and a molecular weight of 321.27 g/mol. Its IUPAC name is 1,1-difluoro-1-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpropan-2-one.

Molecular Properties

Compound Name1,1-difluoro-1-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpropan-2-one
PubChem CID10758107
Molecular FormulaC13H8F5NOS
Molecular Weight321.27 g/mol
Exact Mass321.02
IUPAC Name1,1-difluoro-1-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpropan-2-one
SMILESCC(=O)C(F)(F)Sc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C13H8F5NOS/c1-7(20)13(17,18)21-11-4-5-19-10-6-8(12(14,15)16)2-3-9(10)11/h2-6H,1H3
InChIKeyUFMFBDKPYOZDDH-UHFFFAOYSA-N
XLogP4.53
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]acetamide
CID 86802912
1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride
CID 90485767
pyridin-2-yl-[7-(trifluoromethyl)quinolin-4-yl]methanone
CID 125474108
2,2-dimethyl-N-[2-[[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]propanamide
CID 133402575
N-methyl-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzamide;hydrochloride
CID 21433856
[7-(trifluoromethyl)quinolin-4-yl]hydrazine
CID 15585954
1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one
CID 137440800
4-[3-[(6-methyl-3-pyridinyl)oxy]butylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride
CID 68932766
[1-amino-2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl] 2,2,2-trifluoroacetate
CID 137368021
tert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate
CID 170539767
1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one
CID 147780105
2-N-[7-(trifluoromethyl)quinolin-4-yl]propane-1,2-diamine
CID 10825833

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpropan-2-one?
The IUPAC name of 1,1-difluoro-1-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpropan-2-one (CID 10758107) is 1,1-difluoro-1-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpropan-2-one.
What is the SMILES notation for 1,1-difluoro-1-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpropan-2-one?
The canonical SMILES for 1,1-difluoro-1-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpropan-2-one is CC(=O)C(F)(F)Sc1ccnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1,1-difluoro-1-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpropan-2-one?
The InChIKey is UFMFBDKPYOZDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5NOS/c1-7(20)13(17,18)21-11-4-5-19-10-6-8(12(14,15)16)2-3-9(10)11/h2-6H,1H3.
What are the key properties of 1,1-difluoro-1-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpropan-2-one?
1,1-difluoro-1-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpropan-2-one has a molecular weight of 321.27 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpropan-2-one is sourced from PubChem (CID 10758107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).