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

C15H21F3N2O2 — CID 58134832

IUPACtert-butyl N-[3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propyl]carbamate
SMILESCc1cc(C(F)(F)F)cc(CCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H21F3N2O2/c1-10-8-11(15(16,17)18)9-12(20-10)6-5-7-19-13(21)22-14(2,3)4/h8-9H,5-7H2,1-4H3,(H,19,21)
InChIKeyHDEAZEAHLGCMAP-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.87
Rot. Bonds4

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

tert-butyl N-[3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propyl]carbamate (PubChem CID 58134832) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is tert-butyl N-[3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propyl]carbamate
PubChem CID58134832
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Nametert-butyl N-[3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propyl]carbamate
SMILESCc1cc(C(F)(F)F)cc(CCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H21F3N2O2/c1-10-8-11(15(16,17)18)9-12(20-10)6-5-7-19-13(21)22-14(2,3)4/h8-9H,5-7H2,1-4H3,(H,19,21)
InChIKeyHDEAZEAHLGCMAP-UHFFFAOYSA-N
XLogP3.87
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propyl]carbamate (CID 58134832) is tert-butyl N-[3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propyl]carbamate is Cc1cc(C(F)(F)F)cc(CCCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propyl]carbamate?
The InChIKey is HDEAZEAHLGCMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-10-8-11(15(16,17)18)9-12(20-10)6-5-7-19-13(21)22-14(2,3)4/h8-9H,5-7H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propyl]carbamate?
tert-butyl N-[3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propyl]carbamate has a molecular weight of 318.34 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propyl]carbamate is sourced from PubChem (CID 58134832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).