tert-butyl N-[(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate

C18H18BrF3N2O2 — CID 78018688

IUPACtert-butyl N-[(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1Br
InChIInChI=1S/C18H18BrF3N2O2/c1-17(2,3)26-16(25)24-14(15-13(19)5-4-10-23-15)11-6-8-12(9-7-11)18(20,21)22/h4-10,14H,1-3H3,(H,24,25)
InChIKeyOXDWJKLWIWODSF-UHFFFAOYSA-N
MW431.25 g/mol
LogP5.48
Rot. Bonds3

About tert-butyl N-[(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-[(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 78018688) has the molecular formula C18H18BrF3N2O2 and a molecular weight of 431.25 g/mol. Its IUPAC name is tert-butyl N-[(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID78018688
Molecular FormulaC18H18BrF3N2O2
Molecular Weight431.25 g/mol
Exact Mass430.05
IUPAC Nametert-butyl N-[(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1Br
InChIInChI=1S/C18H18BrF3N2O2/c1-17(2,3)26-16(25)24-14(15-13(19)5-4-10-23-15)11-6-8-12(9-7-11)18(20,21)22/h4-10,14H,1-3H3,(H,24,25)
InChIKeyOXDWJKLWIWODSF-UHFFFAOYSA-N
XLogP5.48
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.25
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-(3-bromopyridin-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea
CID 89330124
Tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 56682377
tert-butyl N-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 56658782
tert-butyl N-[1-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 56662300
Tert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 56665593
Tert-butyl 4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 56669048
Tert-butyl 3-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate
CID 56675761
Tert-butyl 3-[[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]methyl]azetidine-1-carboxylate
CID 56682773
Tert-butyl 4-(5-bromopyridin-2-yl)piperidine-1-carboxylate
CID 21931358
tert-Butyl N-((4-bromopyridin-2-yl)methyl)carbamate
CID 72212362
rac-tert-butyl N-((1R,2S)-2-(6-bromopyridin-3-yl)cyclopropyl)carbamate
CID 86691195
tert-butyl (1S,2S)-1-(3-bromopyrazin-2-yl)-2-(2,3-difluorophenyl)hex-5-enylcarbamate
CID 86681336

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate (CID 78018688) is tert-butyl N-[(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1Br.
What is the InChIKey of tert-butyl N-[(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is OXDWJKLWIWODSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N2O2/c1-17(2,3)26-16(25)24-14(15-13(19)5-4-10-23-15)11-6-8-12(9-7-11)18(20,21)22/h4-10,14H,1-3H3,(H,24,25).
What are the key properties of tert-butyl N-[(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 431.25 g/mol, XLogP of 5.48, 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-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 78018688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).