[(E)-2-[[4-(4-bromo-2-fluorophenyl)-5-oxotetrazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate

C16H18BrF2N5O3 — CID 175499468

IUPAC[(E)-2-[[4-(4-bromo-2-fluorophenyl)-5-oxotetrazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC/C(=C/F)Cn1nnn(-c2ccc(Br)cc2F)c1=O
InChIInChI=1S/C16H18BrF2N5O3/c1-16(2,3)20-14(25)27-9-10(7-18)8-23-15(26)24(22-21-23)13-5-4-11(17)6-12(13)19/h4-7H,8-9H2,1-3H3,(H,20,25)/b10-7+
InChIKeyLEFBLIZGDFBKJD-JXMROGBWSA-N
MW446.25 g/mol
LogP2.71
Rot. Bonds5

About [(E)-2-[[4-(4-bromo-2-fluorophenyl)-5-oxotetrazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate

[(E)-2-[[4-(4-bromo-2-fluorophenyl)-5-oxotetrazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate (PubChem CID 175499468) has the molecular formula C16H18BrF2N5O3 and a molecular weight of 446.25 g/mol. Its IUPAC name is [(E)-2-[[4-(4-bromo-2-fluorophenyl)-5-oxotetrazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(E)-2-[[4-(4-bromo-2-fluorophenyl)-5-oxotetrazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate
PubChem CID175499468
Molecular FormulaC16H18BrF2N5O3
Molecular Weight446.25 g/mol
Exact Mass445.06
IUPAC Name[(E)-2-[[4-(4-bromo-2-fluorophenyl)-5-oxotetrazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC/C(=C/F)Cn1nnn(-c2ccc(Br)cc2F)c1=O
InChIInChI=1S/C16H18BrF2N5O3/c1-16(2,3)20-14(25)27-9-10(7-18)8-23-15(26)24(22-21-23)13-5-4-11(17)6-12(13)19/h4-7H,8-9H2,1-3H3,(H,20,25)/b10-7+
InChIKeyLEFBLIZGDFBKJD-JXMROGBWSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate
CID 175477988
[(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate
CID 175477971
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one
CID 139513098
[(E)-3-amino-5-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-6-fluoro-2-methylhex-5-en-2-yl] benzoate
CID 175071380
[1-(4-bromo-2-fluorophenyl)piperidin-4-yl] N-tert-butylcarbamate
CID 170167231
tert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 166044453
[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
CID 175477994
tert-butyl N-[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 175477937
tert-butyl N-[(Z)-2-[[4-(4-bromo-2,6-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153437928
1-[4-amino-2-(difluoromethylidene)butyl]-4-(4-bromophenyl)tetrazol-5-one
CID 175499462
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

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[4-(4-bromo-2-fluorophenyl)-5-oxotetrazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate?
The IUPAC name of [(E)-2-[[4-(4-bromo-2-fluorophenyl)-5-oxotetrazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate (CID 175499468) is [(E)-2-[[4-(4-bromo-2-fluorophenyl)-5-oxotetrazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate.
What is the SMILES notation for [(E)-2-[[4-(4-bromo-2-fluorophenyl)-5-oxotetrazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate?
The canonical SMILES for [(E)-2-[[4-(4-bromo-2-fluorophenyl)-5-oxotetrazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC/C(=C/F)Cn1nnn(-c2ccc(Br)cc2F)c1=O.
What is the InChIKey of [(E)-2-[[4-(4-bromo-2-fluorophenyl)-5-oxotetrazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate?
The InChIKey is LEFBLIZGDFBKJD-JXMROGBWSA-N. The full InChI is InChI=1S/C16H18BrF2N5O3/c1-16(2,3)20-14(25)27-9-10(7-18)8-23-15(26)24(22-21-23)13-5-4-11(17)6-12(13)19/h4-7H,8-9H2,1-3H3,(H,20,25)/b10-7+.
What are the key properties of [(E)-2-[[4-(4-bromo-2-fluorophenyl)-5-oxotetrazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate?
[(E)-2-[[4-(4-bromo-2-fluorophenyl)-5-oxotetrazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate has a molecular weight of 446.25 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[[4-(4-bromo-2-fluorophenyl)-5-oxotetrazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate is sourced from PubChem (CID 175499468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).