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

C18H18BrF3N2O2 — CID 123803757

IUPACtert-butyl N-[[2-(3-bromo-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(F)(F)F)cc1-c1ncccc1Br
InChIInChI=1S/C18H18BrF3N2O2/c1-17(2,3)26-16(25)24-10-11-6-7-12(18(20,21)22)9-13(11)15-14(19)5-4-8-23-15/h4-9H,10H2,1-3H3,(H,24,25)
InChIKeyJFKBAQHXHUTUOV-UHFFFAOYSA-N
MW431.25 g/mol
LogP5.55
Rot. Bonds3

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

tert-butyl N-[[2-(3-bromo-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 123803757) has the molecular formula C18H18BrF3N2O2 and a molecular weight of 431.25 g/mol. Its IUPAC name is tert-butyl N-[[2-(3-bromo-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(3-bromo-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID123803757
Molecular FormulaC18H18BrF3N2O2
Molecular Weight431.25 g/mol
Exact Mass430.05
IUPAC Nametert-butyl N-[[2-(3-bromo-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(F)(F)F)cc1-c1ncccc1Br
InChIInChI=1S/C18H18BrF3N2O2/c1-17(2,3)26-16(25)24-10-11-6-7-12(18(20,21)22)9-13(11)15-14(19)5-4-8-23-15/h4-9H,10H2,1-3H3,(H,24,25)
InChIKeyJFKBAQHXHUTUOV-UHFFFAOYSA-N
XLogP5.55
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 ≤ 55.55
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 N-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 56658782
tert-Butyl (S)-(1-(3,6-dibromopyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)carbamate
CID 90290190
tert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate
CID 162413027
ethyl 4-(8-(difluoromethyl)-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11(6H)-ylidene)piperidine-1-carboxylate
CID 124201559
tert-butyl N-[(1S)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]carbamate
CID 132500403
tert-butyl N-[(Z)-3-fluoro-4-[6-(4-fluorophenyl)-3-pyridinyl]-2-methylbut-3-en-2-yl]carbamate
CID 138979318
tert-butyl N-[4-(2,2-difluoro-2-pyridin-2-ylethyl)phenyl]carbamate
CID 146163172
tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methyl]carbamate
CID 162414767
Tert-butyl (2-(5-(trifluoromethyl)pyridin-2-yl)octyl)carbamate
CID 171661738
tert-butyl N-[2-[3-(trifluoromethyl)pyridin-2-yl]phenyl]carbamate
CID 22493314
6-Bromo-12,13,14,15-tetramethyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;2,2,2-trifluoroethyl 2-methylpropanoate
CID 53749792

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(3-bromo-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(3-bromo-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]carbamate (CID 123803757) is tert-butyl N-[[2-(3-bromo-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(3-bromo-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(3-bromo-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(F)(F)F)cc1-c1ncccc1Br.
What is the InChIKey of tert-butyl N-[[2-(3-bromo-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is JFKBAQHXHUTUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N2O2/c1-17(2,3)26-16(25)24-10-11-6-7-12(18(20,21)22)9-13(11)15-14(19)5-4-8-23-15/h4-9H,10H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl N-[[2-(3-bromo-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[[2-(3-bromo-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 431.25 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(3-bromo-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 123803757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).