tert-butyl N-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate

C18H19F3N2O2 — CID 67072248

IUPACtert-butyl N-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H19F3N2O2/c1-11-14(23-16(24)25-17(2,3)4)9-10-15(22-11)12-5-7-13(8-6-12)18(19,20)21/h5-10H,1-4H3,(H,23,24)
InChIKeyJYVOIYQDBGIKBL-UHFFFAOYSA-N
MW352.36 g/mol
LogP5.42
Rot. Bonds2

About tert-butyl N-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate

tert-butyl N-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate (PubChem CID 67072248) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate
PubChem CID67072248
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Nametert-butyl N-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H19F3N2O2/c1-11-14(23-16(24)25-17(2,3)4)9-10-15(22-11)12-5-7-13(8-6-12)18(19,20)21/h5-10H,1-4H3,(H,23,24)
InChIKeyJYVOIYQDBGIKBL-UHFFFAOYSA-N
XLogP5.42
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.36
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate (CID 67072248) is tert-butyl N-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate is Cc1nc(-c2ccc(C(F)(F)F)cc2)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate?
The InChIKey is JYVOIYQDBGIKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-11-14(23-16(24)25-17(2,3)4)9-10-15(22-11)12-5-7-13(8-6-12)18(19,20)21/h5-10H,1-4H3,(H,23,24).
What are the key properties of tert-butyl N-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate?
tert-butyl N-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate has a molecular weight of 352.36 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 67072248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).