tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate

C12H16F3N3O2 — CID 137356809

IUPACtert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H16F3N3O2/c1-11(2,3)20-10(19)18-17-7-8-4-5-9(16-6-8)12(13,14)15/h4-6,17H,7H2,1-3H3,(H,18,19)
InChIKeyVTTQFZBCNNNCDS-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate

tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate (PubChem CID 137356809) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate
PubChem CID137356809
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Nametert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H16F3N3O2/c1-11(2,3)20-10(19)18-17-7-8-4-5-9(16-6-8)12(13,14)15/h4-6,17H,7H2,1-3H3,(H,18,19)
InChIKeyVTTQFZBCNNNCDS-UHFFFAOYSA-N
XLogP2.63
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4-iodophenyl)methylamino]carbamate
CID 130517937
tert-butyl N-[1-[6-(trifluoromethyl)-3-pyridinyl]hex-5-yn-2-yl]carbamate
CID 76673398
tert-butyl N-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 169467876
(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride
CID 159283356
tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate
CID 107237323
tert-butyl N-[(Z)-3-fluoro-2-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate
CID 166884364
tert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate
CID 171562251
tert-butyl 4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 163385767
tert-butyl N-(pyrimidin-4-ylmethylamino)carbamate
CID 107236805
tert-butyl N-[2-(2-chloropyrimidin-5-yl)ethylamino]carbamate
CID 137357347
tert-butyl N-[(6-ethyl-3-pyridinyl)methyl]carbamate
CID 143422700
tert-butyl N-[[1-(cyclopropylmethyl)pyrazol-4-yl]methylamino]carbamate
CID 166560021

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate?
The IUPAC name of tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate (CID 137356809) is tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate?
The canonical SMILES for tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate is CC(C)(C)OC(=O)NNCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate?
The InChIKey is VTTQFZBCNNNCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-11(2,3)20-10(19)18-17-7-8-4-5-9(16-6-8)12(13,14)15/h4-6,17H,7H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate?
tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate has a molecular weight of 291.27 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate is sourced from PubChem (CID 137356809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).