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

C12H15F3N2O2 — CID 155895576

IUPACtert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ncccc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-11(2,3)19-10(18)17-7-9-8(12(13,14)15)5-4-6-16-9/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyPMOBSQDTAVYZNI-UHFFFAOYSA-N
MW276.26 g/mol
LogP3.13
Rot. Bonds2

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

tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate (PubChem CID 155895576) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
PubChem CID155895576
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Nametert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ncccc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-11(2,3)19-10(18)17-7-9-8(12(13,14)15)5-4-6-16-9/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyPMOBSQDTAVYZNI-UHFFFAOYSA-N
XLogP3.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2-ethyl-3-pyridinyl)methyl]carbamate
CID 118168082
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534
tert-butyl N-[(6-fluoroquinolin-5-yl)methyl]carbamate
CID 177323312
2,2,2-trifluoroethyl N-[(3-methyl-2-pyridinyl)methyl]carbamate
CID 63373657
tert-butyl N-[5-[3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]carbamate
CID 175983977
4-(aminomethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 66706887
tert-butyl N-[2-methyl-1-[(3-methylselanyl-2-pyridinyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 171564447
(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoic acid
CID 125457933
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoic acid
CID 134417050
tert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate
CID 54052137
tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate
CID 103821664

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate (CID 155895576) is tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ncccc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate?
The InChIKey is PMOBSQDTAVYZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-11(2,3)19-10(18)17-7-9-8(12(13,14)15)5-4-6-16-9/h4-6H,7H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate?
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate has a molecular weight of 276.26 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 155895576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).