benzyl N-[4-(trifluoromethyl)isoquinolin-5-yl]carbamate

C18H13F3N2O2 — CID 91286717

IUPACbenzyl N-[4-(trifluoromethyl)isoquinolin-5-yl]carbamate
SMILESO=C(Nc1cccc2cncc(C(F)(F)F)c12)OCc1ccccc1
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)14-10-22-9-13-7-4-8-15(16(13)14)23-17(24)25-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,23,24)
InChIKeyKBMBKJYDIHWDAD-UHFFFAOYSA-N
MW346.31 g/mol
LogP5.00
Rot. Bonds3

About benzyl N-[4-(trifluoromethyl)isoquinolin-5-yl]carbamate

benzyl N-[4-(trifluoromethyl)isoquinolin-5-yl]carbamate (PubChem CID 91286717) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is benzyl N-[4-(trifluoromethyl)isoquinolin-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(trifluoromethyl)isoquinolin-5-yl]carbamate
PubChem CID91286717
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Namebenzyl N-[4-(trifluoromethyl)isoquinolin-5-yl]carbamate
SMILESO=C(Nc1cccc2cncc(C(F)(F)F)c12)OCc1ccccc1
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)14-10-22-9-13-7-4-8-15(16(13)14)23-17(24)25-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,23,24)
InChIKeyKBMBKJYDIHWDAD-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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Related Compounds

benzyl N-(2-fluoro-3-hydroxyphenyl)carbamate
CID 125116618
[8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate
CID 58862455
methyl 5-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)pyridine-2-carboxylate
CID 164543105
benzyl N-(2-iodophenyl)carbamate
CID 10959121
benzyl N-(2-bromophenyl)carbamate
CID 4935706
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
benzyl N-(3-methyl-4-pyridinyl)carbamate
CID 130580947
pyridin-4-ylmethyl N-(2-fluorophenyl)carbamate
CID 117059992
benzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 119005534
benzyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate
CID 91450815
benzyl N-(2-methyl-3-pyridinyl)carbamate
CID 10514300
1H-pyrazol-4-ylmethyl N-naphthalen-1-ylcarbamate
CID 3087672

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(trifluoromethyl)isoquinolin-5-yl]carbamate?
The IUPAC name of benzyl N-[4-(trifluoromethyl)isoquinolin-5-yl]carbamate (CID 91286717) is benzyl N-[4-(trifluoromethyl)isoquinolin-5-yl]carbamate.
What is the SMILES notation for benzyl N-[4-(trifluoromethyl)isoquinolin-5-yl]carbamate?
The canonical SMILES for benzyl N-[4-(trifluoromethyl)isoquinolin-5-yl]carbamate is O=C(Nc1cccc2cncc(C(F)(F)F)c12)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(trifluoromethyl)isoquinolin-5-yl]carbamate?
The InChIKey is KBMBKJYDIHWDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c19-18(20,21)14-10-22-9-13-7-4-8-15(16(13)14)23-17(24)25-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,23,24).
What are the key properties of benzyl N-[4-(trifluoromethyl)isoquinolin-5-yl]carbamate?
benzyl N-[4-(trifluoromethyl)isoquinolin-5-yl]carbamate 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 benzyl N-[4-(trifluoromethyl)isoquinolin-5-yl]carbamate is sourced from PubChem (CID 91286717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).