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

C20H16F4N2O2 — CID 11132948

IUPAC1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methoxymethyl]phenyl]-2,2,2-trifluoroethanone
SMILESCc1nc2cccc(F)c2c(N)c1COCc1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C20H16F4N2O2/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)
InChIKeyFETZSOAPEQTBLT-UHFFFAOYSA-N
MW392.35 g/mol
LogP4.73
Rot. Bonds5

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

1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methoxymethyl]phenyl]-2,2,2-trifluoroethanone (PubChem CID 11132948) has the molecular formula C20H16F4N2O2 and a molecular weight of 392.35 g/mol. Its IUPAC name is 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methoxymethyl]phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methoxymethyl]phenyl]-2,2,2-trifluoroethanone
PubChem CID11132948
Molecular FormulaC20H16F4N2O2
Molecular Weight392.35 g/mol
Exact Mass392.11
IUPAC Name1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methoxymethyl]phenyl]-2,2,2-trifluoroethanone
SMILESCc1nc2cccc(F)c2c(N)c1COCc1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C20H16F4N2O2/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)
InChIKeyFETZSOAPEQTBLT-UHFFFAOYSA-N
XLogP4.73
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methoxymethyl]phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methoxymethyl]phenyl]-2,2,2-trifluoroethanone (CID 11132948) is 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methoxymethyl]phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methoxymethyl]phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methoxymethyl]phenyl]-2,2,2-trifluoroethanone is Cc1nc2cccc(F)c2c(N)c1COCc1cccc(C(=O)C(F)(F)F)c1.
What is the InChIKey of 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methoxymethyl]phenyl]-2,2,2-trifluoroethanone?
The InChIKey is FETZSOAPEQTBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2O2/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)methoxymethyl]phenyl]-2,2,2-trifluoroethanone?
1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methoxymethyl]phenyl]-2,2,2-trifluoroethanone has a molecular weight of 392.35 g/mol, XLogP of 4.73, 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)methoxymethyl]phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 11132948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).