tert-butyl N-[4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate

C14H18F3N3O2 — CID 170490798

IUPACtert-butyl N-[4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C14H18F3N3O2/c1-13(2,3)22-12(21)18-7-5-4-6-10-8-19-11(20-9-10)14(15,16)17/h4,6,8-9H,5,7H2,1-3H3,(H,18,21)
InChIKeyOTHCBEUUTLORHX-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl N-[4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate

tert-butyl N-[4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate (PubChem CID 170490798) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate
PubChem CID170490798
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Nametert-butyl N-[4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C14H18F3N3O2/c1-13(2,3)22-12(21)18-7-5-4-6-10-8-19-11(20-9-10)14(15,16)17/h4,6,8-9H,5,7H2,1-3H3,(H,18,21)
InChIKeyOTHCBEUUTLORHX-UHFFFAOYSA-N
XLogP3.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate (CID 170490798) is tert-butyl N-[4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1cnc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl N-[4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate?
The InChIKey is OTHCBEUUTLORHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-13(2,3)22-12(21)18-7-5-4-6-10-8-19-11(20-9-10)14(15,16)17/h4,6,8-9H,5,7H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate?
tert-butyl N-[4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate has a molecular weight of 317.31 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate is sourced from PubChem (CID 170490798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).