1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoroethanone

C20H16F4N2OS — CID 10024412

IUPAC1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoroethanone
SMILESCc1nc2cccc(F)c2c(N)c1CSCc1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C20H16F4N2OS/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-28-9-12-4-2-5-13(8-12)19(27)20(22,23)24/h2-8H,9-10H2,1H3,(H2,25,26)
InChIKeyVPRFBYAXJXJEIV-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.44
Rot. Bonds5

About 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoroethanone

1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoroethanone (PubChem CID 10024412) has the molecular formula C20H16F4N2OS and a molecular weight of 408.42 g/mol. Its IUPAC name is 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoroethanone
PubChem CID10024412
Molecular FormulaC20H16F4N2OS
Molecular Weight408.42 g/mol
Exact Mass408.09
IUPAC Name1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoroethanone
SMILESCc1nc2cccc(F)c2c(N)c1CSCc1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C20H16F4N2OS/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-28-9-12-4-2-5-13(8-12)19(27)20(22,23)24/h2-8H,9-10H2,1H3,(H2,25,26)
InChIKeyVPRFBYAXJXJEIV-UHFFFAOYSA-N
XLogP5.44
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-{3-[(2-Methylquinolin-4-yl)amino]phenyl}ethanone
CID 2789783
1-[3-(2,6-Dimethyl-quinolin-4-ylamino)-phenyl]-ethanone
CID 2789802
1-[4-[(2-Methyl-4-quinolinyl)amino]phenyl]ethanone
CID 702124
Ethanone, 1-phenyl-2-(2-quinolinylthio)-
CID 264065
1-[3-({[(4-Amino-5-fluoro-2-methylquinolin-3-yl)methyl]sulfanyl}methyl)phenyl]ethan-1-one
CID 11002723
2-((4-Methyl-2-quinolinyl)thio)-1-phenylethanone
CID 264064
1-[4-[(2,8-Dimethylquinolin-4-yl)amino]phenyl]ethanone
CID 798235
1-(3-((2,6,8-Trimethylquinolin-4-yl)amino)phenyl)ethanone hydrochloride
CID 2790788
N-{4-[2-(3-Ethyl-8-methyl-quinolin-2-ylsulfanyl)-acetyl]-phenyl}-acetamide
CID 3207980
2-fluoro-N-(1,2,3,4-tetrahydroacridin-9-yl)benzamide
CID 4187107
N-(4-amino-2-methylquinolin-6-yl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 44533503
(E)-2-methyl-1-(2-methylquinolin-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 155546963

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoroethanone (CID 10024412) is 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoroethanone is Cc1nc2cccc(F)c2c(N)c1CSCc1cccc(C(=O)C(F)(F)F)c1.
What is the InChIKey of 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoroethanone?
The InChIKey is VPRFBYAXJXJEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2OS/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-28-9-12-4-2-5-13(8-12)19(27)20(22,23)24/h2-8H,9-10H2,1H3,(H2,25,26).
What are the key properties of 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoroethanone?
1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoroethanone has a molecular weight of 408.42 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 10024412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).