4,4,4-trifluoro-N-[(E)-1-(8-fluoro-4-methylquinolin-3-yl)prop-1-enyl]-2-methyl-1-phenylbutan-2-amine

C24H24F4N2 — CID 155030677

IUPAC4,4,4-trifluoro-N-[(E)-1-(8-fluoro-4-methylquinolin-3-yl)prop-1-enyl]-2-methyl-1-phenylbutan-2-amine
SMILESC/C=C(/NC(C)(Cc1ccccc1)CC(F)(F)F)c1cnc2c(F)cccc2c1C
InChIInChI=1S/C24H24F4N2/c1-4-21(19-14-29-22-18(16(19)2)11-8-12-20(22)25)30-23(3,15-24(26,27)28)13-17-9-6-5-7-10-17/h4-12,14,30H,13,15H2,1-3H3/b21-4+
InChIKeyITGBHTDPOHDHIR-IPBDZQFASA-N
MW416.46 g/mol
LogP6.59
Rot. Bonds6

About 4,4,4-trifluoro-N-[(E)-1-(8-fluoro-4-methylquinolin-3-yl)prop-1-enyl]-2-methyl-1-phenylbutan-2-amine

4,4,4-trifluoro-N-[(E)-1-(8-fluoro-4-methylquinolin-3-yl)prop-1-enyl]-2-methyl-1-phenylbutan-2-amine (PubChem CID 155030677) has the molecular formula C24H24F4N2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(E)-1-(8-fluoro-4-methylquinolin-3-yl)prop-1-enyl]-2-methyl-1-phenylbutan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(E)-1-(8-fluoro-4-methylquinolin-3-yl)prop-1-enyl]-2-methyl-1-phenylbutan-2-amine
PubChem CID155030677
Molecular FormulaC24H24F4N2
Molecular Weight416.46 g/mol
Exact Mass416.19
IUPAC Name4,4,4-trifluoro-N-[(E)-1-(8-fluoro-4-methylquinolin-3-yl)prop-1-enyl]-2-methyl-1-phenylbutan-2-amine
SMILESC/C=C(/NC(C)(Cc1ccccc1)CC(F)(F)F)c1cnc2c(F)cccc2c1C
InChIInChI=1S/C24H24F4N2/c1-4-21(19-14-29-22-18(16(19)2)11-8-12-20(22)25)30-23(3,15-24(26,27)28)13-17-9-6-5-7-10-17/h4-12,14,30H,13,15H2,1-3H3/b21-4+
InChIKeyITGBHTDPOHDHIR-IPBDZQFASA-N
XLogP6.59
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(E)-1-(8-fluoro-4-methylquinolin-3-yl)prop-1-enyl]-2-methyl-1-phenylbutan-2-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(E)-1-(8-fluoro-4-methylquinolin-3-yl)prop-1-enyl]-2-methyl-1-phenylbutan-2-amine (CID 155030677) is 4,4,4-trifluoro-N-[(E)-1-(8-fluoro-4-methylquinolin-3-yl)prop-1-enyl]-2-methyl-1-phenylbutan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(E)-1-(8-fluoro-4-methylquinolin-3-yl)prop-1-enyl]-2-methyl-1-phenylbutan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(E)-1-(8-fluoro-4-methylquinolin-3-yl)prop-1-enyl]-2-methyl-1-phenylbutan-2-amine is C/C=C(/NC(C)(Cc1ccccc1)CC(F)(F)F)c1cnc2c(F)cccc2c1C.
What is the InChIKey of 4,4,4-trifluoro-N-[(E)-1-(8-fluoro-4-methylquinolin-3-yl)prop-1-enyl]-2-methyl-1-phenylbutan-2-amine?
The InChIKey is ITGBHTDPOHDHIR-IPBDZQFASA-N. The full InChI is InChI=1S/C24H24F4N2/c1-4-21(19-14-29-22-18(16(19)2)11-8-12-20(22)25)30-23(3,15-24(26,27)28)13-17-9-6-5-7-10-17/h4-12,14,30H,13,15H2,1-3H3/b21-4+.
What are the key properties of 4,4,4-trifluoro-N-[(E)-1-(8-fluoro-4-methylquinolin-3-yl)prop-1-enyl]-2-methyl-1-phenylbutan-2-amine?
4,4,4-trifluoro-N-[(E)-1-(8-fluoro-4-methylquinolin-3-yl)prop-1-enyl]-2-methyl-1-phenylbutan-2-amine has a molecular weight of 416.46 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(E)-1-(8-fluoro-4-methylquinolin-3-yl)prop-1-enyl]-2-methyl-1-phenylbutan-2-amine is sourced from PubChem (CID 155030677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).