tert-butyl N-[1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate

C18H19BrF2N2O2 — CID 71185103

IUPACtert-butyl N-[1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1Br
InChIInChI=1S/C18H19BrF2N2O2/c1-18(2,3)25-17(24)23-15(16-14(19)5-4-6-22-16)9-11-7-12(20)10-13(21)8-11/h4-8,10,15H,9H2,1-3H3,(H,23,24)
InChIKeyPFSWTFZERXQIQP-UHFFFAOYSA-N
MW413.26 g/mol
LogP4.93
Rot. Bonds4

About tert-butyl N-[1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 71185103) has the molecular formula C18H19BrF2N2O2 and a molecular weight of 413.26 g/mol. Its IUPAC name is tert-butyl N-[1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID71185103
Molecular FormulaC18H19BrF2N2O2
Molecular Weight413.26 g/mol
Exact Mass412.06
IUPAC Nametert-butyl N-[1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1Br
InChIInChI=1S/C18H19BrF2N2O2/c1-18(2,3)25-17(24)23-15(16-14(19)5-4-6-22-16)9-11-7-12(20)10-13(21)8-11/h4-8,10,15H,9H2,1-3H3,(H,23,24)
InChIKeyPFSWTFZERXQIQP-UHFFFAOYSA-N
XLogP4.93
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 54.93
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-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidine-1-carboxylate
CID 56658512
tert-butyl N-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 56658782
Tert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 56665593
tert-butyl N-[1-[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]piperidin-4-yl]carbamate
CID 56672509
Tert-butyl 3-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate
CID 56675761
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 N-[2-(2-bromopyridin-4-yl)ethyl]carbamate
CID 165935017
2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide chloride
CID 16241982
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-[1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate (CID 71185103) is tert-butyl N-[1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1Br.
What is the InChIKey of tert-butyl N-[1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is PFSWTFZERXQIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF2N2O2/c1-18(2,3)25-17(24)23-15(16-14(19)5-4-6-22-16)9-11-7-12(20)10-13(21)8-11/h4-8,10,15H,9H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 413.26 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 71185103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).