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

C12H16F3N3O2 — CID 122536420

IUPACtert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(N)nc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3N3O2/c1-11(2,3)20-10(19)17-6-7-4-8(12(13,14)15)18-9(16)5-7/h4-5H,6H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyLDLMPDZUNQDTOO-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.71
Rot. Bonds2

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

tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate (PubChem CID 122536420) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
PubChem CID122536420
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Nametert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(N)nc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3N3O2/c1-11(2,3)20-10(19)17-6-7-4-8(12(13,14)15)18-9(16)5-7/h4-5H,6H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyLDLMPDZUNQDTOO-UHFFFAOYSA-N
XLogP2.71
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid
CID 122517013
tert-butyl N-[2-[4-(hydroxymethyl)-2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate
CID 69221542
tert-butyl N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbamate
CID 59637276
ethyl 2-[2-amino-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 133098328
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 134337337
tert-butyl N-[[4-(3-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539735
2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid
CID 122536438
tert-butyl N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate;ethane
CID 145136282
tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 171365356
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate (CID 122536420) is tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(N)nc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?
The InChIKey is LDLMPDZUNQDTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-11(2,3)20-10(19)17-6-7-4-8(12(13,14)15)18-9(16)5-7/h4-5H,6H2,1-3H3,(H2,16,18)(H,17,19).
What are the key properties of tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?
tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate has a molecular weight of 291.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 122536420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).