benzyl N-[6-(trifluoromethyl)quinolin-4-yl]carbamate

C18H13F3N2O2 — CID 58562610

IUPACbenzyl N-[6-(trifluoromethyl)quinolin-4-yl]carbamate
SMILESO=C(Nc1ccnc2ccc(C(F)(F)F)cc12)OCc1ccccc1
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)13-6-7-15-14(10-13)16(8-9-22-15)23-17(24)25-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,22,23,24)
InChIKeyDKCKQVNDNOQJSW-UHFFFAOYSA-N
MW346.31 g/mol
LogP5.00
Rot. Bonds3

About benzyl N-[6-(trifluoromethyl)quinolin-4-yl]carbamate

benzyl N-[6-(trifluoromethyl)quinolin-4-yl]carbamate (PubChem CID 58562610) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is benzyl N-[6-(trifluoromethyl)quinolin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-(trifluoromethyl)quinolin-4-yl]carbamate
PubChem CID58562610
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Namebenzyl N-[6-(trifluoromethyl)quinolin-4-yl]carbamate
SMILESO=C(Nc1ccnc2ccc(C(F)(F)F)cc12)OCc1ccccc1
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)13-6-7-15-14(10-13)16(8-9-22-15)23-17(24)25-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,22,23,24)
InChIKeyDKCKQVNDNOQJSW-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 benzyl N-[6-(trifluoromethyl)quinolin-4-yl]carbamate?
The IUPAC name of benzyl N-[6-(trifluoromethyl)quinolin-4-yl]carbamate (CID 58562610) is benzyl N-[6-(trifluoromethyl)quinolin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[6-(trifluoromethyl)quinolin-4-yl]carbamate?
The canonical SMILES for benzyl N-[6-(trifluoromethyl)quinolin-4-yl]carbamate is O=C(Nc1ccnc2ccc(C(F)(F)F)cc12)OCc1ccccc1.
What is the InChIKey of benzyl N-[6-(trifluoromethyl)quinolin-4-yl]carbamate?
The InChIKey is DKCKQVNDNOQJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c19-18(20,21)13-6-7-15-14(10-13)16(8-9-22-15)23-17(24)25-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,22,23,24).
What are the key properties of benzyl N-[6-(trifluoromethyl)quinolin-4-yl]carbamate?
benzyl N-[6-(trifluoromethyl)quinolin-4-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-[6-(trifluoromethyl)quinolin-4-yl]carbamate is sourced from PubChem (CID 58562610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).