tert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate

C16H18BrF2N5O3 — CID 166044453

IUPACtert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cn1nnn(-c2cccc(Br)c2)c1=O)=C(F)F
InChIInChI=1S/C16H18BrF2N5O3/c1-16(2,3)27-14(25)20-8-10(13(18)19)9-23-15(26)24(22-21-23)12-6-4-5-11(17)7-12/h4-7H,8-9H2,1-3H3,(H,20,25)
InChIKeyYYTAJAONXZQHOK-UHFFFAOYSA-N
MW446.25 g/mol
LogP2.87
Rot. Bonds5

About tert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate

tert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate (PubChem CID 166044453) has the molecular formula C16H18BrF2N5O3 and a molecular weight of 446.25 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
PubChem CID166044453
Molecular FormulaC16H18BrF2N5O3
Molecular Weight446.25 g/mol
Exact Mass445.06
IUPAC Nametert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cn1nnn(-c2cccc(Br)c2)c1=O)=C(F)F
InChIInChI=1S/C16H18BrF2N5O3/c1-16(2,3)27-14(25)20-8-10(13(18)19)9-23-15(26)24(22-21-23)12-6-4-5-11(17)7-12/h4-7H,8-9H2,1-3H3,(H,20,25)
InChIKeyYYTAJAONXZQHOK-UHFFFAOYSA-N
XLogP2.87
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 166044431
tert-butyl N-[2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 154597421
tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153437924
tert-butyl N-[2-[[4-[(6-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 154597417
[2-[[4-[(3-bromophenyl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid
CID 174210946
tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 166044441
2-[4-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 176907550
tert-butyl N-[2-[2-[(3-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917313
[(E)-2-[[4-(4-bromo-2-fluorophenyl)-5-oxotetrazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate
CID 175499468
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide
CID 56586626
[4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-(2-methoxyethyl)carbamate
CID 130220779

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate (CID 166044453) is tert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(Cn1nnn(-c2cccc(Br)c2)c1=O)=C(F)F.
What is the InChIKey of tert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?
The InChIKey is YYTAJAONXZQHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF2N5O3/c1-16(2,3)27-14(25)20-8-10(13(18)19)9-23-15(26)24(22-21-23)12-6-4-5-11(17)7-12/h4-7H,8-9H2,1-3H3,(H,20,25).
What are the key properties of tert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?
tert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate has a molecular weight of 446.25 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate is sourced from PubChem (CID 166044453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).