[4-(trifluoromethyl)phenyl]methyl N-isoquinolin-5-ylcarbamate

C18H13F3N2O2 — CID 10472785

IUPAC[4-(trifluoromethyl)phenyl]methyl N-isoquinolin-5-ylcarbamate
SMILESO=C(Nc1cccc2cnccc12)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)14-6-4-12(5-7-14)11-25-17(24)23-16-3-1-2-13-10-22-9-8-15(13)16/h1-10H,11H2,(H,23,24)
InChIKeyQSRSJKGXSIGPNS-UHFFFAOYSA-N
MW346.31 g/mol
LogP5.00
Rot. Bonds3

About [4-(trifluoromethyl)phenyl]methyl N-isoquinolin-5-ylcarbamate

[4-(trifluoromethyl)phenyl]methyl N-isoquinolin-5-ylcarbamate (PubChem CID 10472785) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl N-isoquinolin-5-ylcarbamate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl N-isoquinolin-5-ylcarbamate
PubChem CID10472785
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name[4-(trifluoromethyl)phenyl]methyl N-isoquinolin-5-ylcarbamate
SMILESO=C(Nc1cccc2cnccc12)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)14-6-4-12(5-7-14)11-25-17(24)23-16-3-1-2-13-10-22-9-8-15(13)16/h1-10H,11H2,(H,23,24)
InChIKeyQSRSJKGXSIGPNS-UHFFFAOYSA-N
XLogP5.00
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.31
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl N-isoquinolin-5-ylcarbamate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl N-isoquinolin-5-ylcarbamate (CID 10472785) is [4-(trifluoromethyl)phenyl]methyl N-isoquinolin-5-ylcarbamate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl N-isoquinolin-5-ylcarbamate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl N-isoquinolin-5-ylcarbamate is O=C(Nc1cccc2cnccc12)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl N-isoquinolin-5-ylcarbamate?
The InChIKey is QSRSJKGXSIGPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c19-18(20,21)14-6-4-12(5-7-14)11-25-17(24)23-16-3-1-2-13-10-22-9-8-15(13)16/h1-10H,11H2,(H,23,24).
What are the key properties of [4-(trifluoromethyl)phenyl]methyl N-isoquinolin-5-ylcarbamate?
[4-(trifluoromethyl)phenyl]methyl N-isoquinolin-5-ylcarbamate has a molecular weight of 346.31 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl N-isoquinolin-5-ylcarbamate is sourced from PubChem (CID 10472785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).