tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]carbamate

C14H17F3N2O2 — CID 169467883

IUPACtert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O2/c1-13(2,3)21-12(20)19-7-4-5-10-6-8-18-11(9-10)14(15,16)17/h4-6,8-9H,7H2,1-3H3,(H,19,20)
InChIKeyCYWKIAFAOIKKQR-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]carbamate

tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]carbamate (PubChem CID 169467883) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]carbamate
PubChem CID169467883
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Nametert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O2/c1-13(2,3)21-12(20)19-7-4-5-10-6-8-18-11(9-10)14(15,16)17/h4-6,8-9H,7H2,1-3H3,(H,19,20)
InChIKeyCYWKIAFAOIKKQR-UHFFFAOYSA-N
XLogP3.64
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]carbamate (CID 169467883) is tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1ccnc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]carbamate?
The InChIKey is CYWKIAFAOIKKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-13(2,3)21-12(20)19-7-4-5-10-6-8-18-11(9-10)14(15,16)17/h4-6,8-9H,7H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]carbamate?
tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]carbamate has a molecular weight of 302.30 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169467883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).