[2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinolin-3-yl]-phenylmethanone

C20H11F4NO — CID 11337245

IUPAC[2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinolin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(F)c(C(F)(F)F)c2c3ccccc3ccn12
InChIInChI=1S/C20H11F4NO/c21-16-15(20(22,23)24)17-14-9-5-4-6-12(14)10-11-25(17)18(16)19(26)13-7-2-1-3-8-13/h1-11H
InChIKeyNQYSSAJMLNAFCK-UHFFFAOYSA-N
MW357.31 g/mol
LogP5.48
Rot. Bonds2

About [2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinolin-3-yl]-phenylmethanone

[2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinolin-3-yl]-phenylmethanone (PubChem CID 11337245) has the molecular formula C20H11F4NO and a molecular weight of 357.31 g/mol. Its IUPAC name is [2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinolin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinolin-3-yl]-phenylmethanone
PubChem CID11337245
Molecular FormulaC20H11F4NO
Molecular Weight357.31 g/mol
Exact Mass357.08
IUPAC Name[2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinolin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(F)c(C(F)(F)F)c2c3ccccc3ccn12
InChIInChI=1S/C20H11F4NO/c21-16-15(20(22,23)24)17-14-9-5-4-6-12(14)10-11-25(17)18(16)19(26)13-7-2-1-3-8-13/h1-11H
InChIKeyNQYSSAJMLNAFCK-UHFFFAOYSA-N
XLogP5.48
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.31
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzoyl-2-hydroxypyrrolo[2,1-a]isoquinoline-1-carbonitrile
CID 136693997
dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
CID 44612861
[1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinolin-3-yl]-(4-methylphenyl)methanone
CID 1050632
1-(1-propanoylpyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one
CID 164946208
1-[2-fluoro-1-(trifluoromethyl)indolizin-3-yl]ethanone
CID 110282025
[3,6-dimethyl-5-(trifluoromethyl)pyrazin-2-yl]-phenylmethanone
CID 174991278
1,2-dimethylhydrazine;diphenylmethanone;phenanthrene
CID 160628551
naphthalene-1-sulfonic acid;1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene
CID 87521196
diphenylmethanone
CID 3102
CID 161391832
CID 161391832
(2-methylindazol-3-yl)-phenylmethanone
CID 11658728
12-(4-chlorobenzoyl)-1-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),4,6,8,12,14,16,18,20-nonaene-3,10-dione
CID 57333331

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinolin-3-yl]-phenylmethanone?
The IUPAC name of [2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinolin-3-yl]-phenylmethanone (CID 11337245) is [2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinolin-3-yl]-phenylmethanone.
What is the SMILES notation for [2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinolin-3-yl]-phenylmethanone?
The canonical SMILES for [2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinolin-3-yl]-phenylmethanone is O=C(c1ccccc1)c1c(F)c(C(F)(F)F)c2c3ccccc3ccn12.
What is the InChIKey of [2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinolin-3-yl]-phenylmethanone?
The InChIKey is NQYSSAJMLNAFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F4NO/c21-16-15(20(22,23)24)17-14-9-5-4-6-12(14)10-11-25(17)18(16)19(26)13-7-2-1-3-8-13/h1-11H.
What are the key properties of [2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinolin-3-yl]-phenylmethanone?
[2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinolin-3-yl]-phenylmethanone has a molecular weight of 357.31 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinolin-3-yl]-phenylmethanone is sourced from PubChem (CID 11337245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).