tert-butyl N-[[3-(trifluoromethyl)pyridine-4-carbonyl]amino]carbamate

C12H14F3N3O3 — CID 175174344

IUPACtert-butyl N-[[3-(trifluoromethyl)pyridine-4-carbonyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccncc1C(F)(F)F
InChIInChI=1S/C12H14F3N3O3/c1-11(2,3)21-10(20)18-17-9(19)7-4-5-16-6-8(7)12(13,14)15/h4-6H,1-3H3,(H,17,19)(H,18,20)
InChIKeyHJPPPSQRBNSFLJ-UHFFFAOYSA-N
MW305.26 g/mol
LogP2.27
Rot. Bonds1

About tert-butyl N-[[3-(trifluoromethyl)pyridine-4-carbonyl]amino]carbamate

tert-butyl N-[[3-(trifluoromethyl)pyridine-4-carbonyl]amino]carbamate (PubChem CID 175174344) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is tert-butyl N-[[3-(trifluoromethyl)pyridine-4-carbonyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(trifluoromethyl)pyridine-4-carbonyl]amino]carbamate
PubChem CID175174344
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Nametert-butyl N-[[3-(trifluoromethyl)pyridine-4-carbonyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccncc1C(F)(F)F
InChIInChI=1S/C12H14F3N3O3/c1-11(2,3)21-10(20)18-17-9(19)7-4-5-16-6-8(7)12(13,14)15/h4-6H,1-3H3,(H,17,19)(H,18,20)
InChIKeyHJPPPSQRBNSFLJ-UHFFFAOYSA-N
XLogP2.27
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 52.27
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

N-methyl-3-(trifluoromethyl)pyridine-4-carboxamide
CID 58243648
N-ethyl-3-(trifluoromethyl)pyridine-4-carboxamide
CID 142421392
tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate
CID 11449558
3-(trifluoromethyl)pyridine-4-carboxylate
CID 26986367
tert-butyl N-(3-tert-butyl-4-pyridinyl)carbamate
CID 19871466
tert-butyl N-(1-pyridin-3-ylethenylamino)carbamate
CID 2589873
tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate
CID 58835250
methanol;methyl 3-(trifluoromethyl)pyridine-4-carboxylate;3-(trifluoromethyl)pyridine-4-carbonyl chloride
CID 158055243
N-[(2R)-2-hydroxy-3-methylbutyl]-3-(trifluoromethyl)pyridine-4-carboxamide
CID 99779539
tert-butyl N-[(2-methylbenzoyl)amino]carbamate
CID 2218283
N-(3,5-difluoro-4-methylsulfanylphenyl)-3-(trifluoromethyl)pyridine-4-carboxamide
CID 122158437
tert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate
CID 26043246

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(trifluoromethyl)pyridine-4-carbonyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[3-(trifluoromethyl)pyridine-4-carbonyl]amino]carbamate (CID 175174344) is tert-butyl N-[[3-(trifluoromethyl)pyridine-4-carbonyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(trifluoromethyl)pyridine-4-carbonyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[3-(trifluoromethyl)pyridine-4-carbonyl]amino]carbamate is CC(C)(C)OC(=O)NNC(=O)c1ccncc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[[3-(trifluoromethyl)pyridine-4-carbonyl]amino]carbamate?
The InChIKey is HJPPPSQRBNSFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-11(2,3)21-10(20)18-17-9(19)7-4-5-16-6-8(7)12(13,14)15/h4-6H,1-3H3,(H,17,19)(H,18,20).
What are the key properties of tert-butyl N-[[3-(trifluoromethyl)pyridine-4-carbonyl]amino]carbamate?
tert-butyl N-[[3-(trifluoromethyl)pyridine-4-carbonyl]amino]carbamate has a molecular weight of 305.26 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(trifluoromethyl)pyridine-4-carbonyl]amino]carbamate is sourced from PubChem (CID 175174344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).