tert-butyl N-[2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;(Z)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;3-(4-methoxyphenyl)-1-methylpyrazole;4-(1-methylpyrazol-3-yl)phenol;tribromoborane;dihydrochloride

C58H71BBr4Cl2F3N11O6 — CID 162054916

IUPACtert-butyl N-[2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;(Z)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;3-(4-methoxyphenyl)-1-methylpyrazole;4-(1-methylpyrazol-3-yl)phenol;tribromoborane;dihydrochloride
SMILESBrB(Br)Br.CC(C)(C)OC(=O)NCC(=CF)CBr.COc1ccc(-c2ccn(C)n2)cc1.Cl.Cl.Cn1ccc(-c2ccc(O)cc2)n1.Cn1ccc(-c2ccc(OC/C(=C/F)CN)cc2)n1.Cn1ccc(-c2ccc(OC/C(=C\F)CN)cc2)n1
InChIInChI=1S/2C14H16FN3O.C11H12N2O.C10H10N2O.C9H15BrFNO2.BBr3.2ClH/c2*1-18-7-6-14(17-18)12-2-4-13(5-3-12)19-10-11(8-15)9-16;1-13-8-7-11(12-13)9-3-5-10(14-2)6-4-9;1-12-7-6-10(11-12)8-2-4-9(13)5-3-8;1-9(2,3)14-8(13)12-6-7(4-10)5-11;2-1(3)4;;/h2*2-8H,9-10,16H2,1H3;3-8H,1-2H3;2-7,13H,1H3;5H,4,6H2,1-3H3,(H,12,13);;2*1H/b11-8+;11-8-;;;;;;
InChIKeyIMQATRZYDDPNCD-FSIZNYGESA-N
MW1476.60 g/mol
LogP14.20
Rot. Bonds16

About tert-butyl N-[2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;(Z)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;3-(4-methoxyphenyl)-1-methylpyrazole;4-(1-methylpyrazol-3-yl)phenol;tribromoborane;dihydrochloride

tert-butyl N-[2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;(Z)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;3-(4-methoxyphenyl)-1-methylpyrazole;4-(1-methylpyrazol-3-yl)phenol;tribromoborane;dihydrochloride (PubChem CID 162054916) has the molecular formula C58H71BBr4Cl2F3N11O6 and a molecular weight of 1476.60 g/mol. Its IUPAC name is tert-butyl N-[2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;(Z)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;3-(4-methoxyphenyl)-1-methylpyrazole;4-(1-methylpyrazol-3-yl)phenol;tribromoborane;dihydrochloride.

Molecular Properties

Compound Nametert-butyl N-[2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;(Z)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;3-(4-methoxyphenyl)-1-methylpyrazole;4-(1-methylpyrazol-3-yl)phenol;tribromoborane;dihydrochloride
PubChem CID162054916
Molecular FormulaC58H71BBr4Cl2F3N11O6
Molecular Weight1476.60 g/mol
Exact Mass1471.17
IUPAC Nametert-butyl N-[2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;(Z)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;3-(4-methoxyphenyl)-1-methylpyrazole;4-(1-methylpyrazol-3-yl)phenol;tribromoborane;dihydrochloride
SMILESBrB(Br)Br.CC(C)(C)OC(=O)NCC(=CF)CBr.COc1ccc(-c2ccn(C)n2)cc1.Cl.Cl.Cn1ccc(-c2ccc(O)cc2)n1.Cn1ccc(-c2ccc(OC/C(=C/F)CN)cc2)n1.Cn1ccc(-c2ccc(OC/C(=C\F)CN)cc2)n1
InChIInChI=1S/2C14H16FN3O.C11H12N2O.C10H10N2O.C9H15BrFNO2.BBr3.2ClH/c2*1-18-7-6-14(17-18)12-2-4-13(5-3-12)19-10-11(8-15)9-16;1-13-8-7-11(12-13)9-3-5-10(14-2)6-4-9;1-12-7-6-10(11-12)8-2-4-9(13)5-3-8;1-9(2,3)14-8(13)12-6-7(4-10)5-11;2-1(3)4;;/h2*2-8H,9-10,16H2,1H3;3-8H,1-2H3;2-7,13H,1H3;5H,4,6H2,1-3H3,(H,12,13);;2*1H/b11-8+;11-8-;;;;;;
InChIKeyIMQATRZYDDPNCD-FSIZNYGESA-N
XLogP14.20
TPSA209.57 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001476.60
LogP ≤ 514.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;(Z)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;3-(4-methoxyphenyl)-1-methylpyrazole;4-(1-methylpyrazol-3-yl)phenol;tribromoborane;dihydrochloride?
The IUPAC name of tert-butyl N-[2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;(Z)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;3-(4-methoxyphenyl)-1-methylpyrazole;4-(1-methylpyrazol-3-yl)phenol;tribromoborane;dihydrochloride (CID 162054916) is tert-butyl N-[2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;(Z)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;3-(4-methoxyphenyl)-1-methylpyrazole;4-(1-methylpyrazol-3-yl)phenol;tribromoborane;dihydrochloride.
What is the SMILES notation for tert-butyl N-[2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;(Z)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;3-(4-methoxyphenyl)-1-methylpyrazole;4-(1-methylpyrazol-3-yl)phenol;tribromoborane;dihydrochloride?
The canonical SMILES for tert-butyl N-[2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;(Z)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;3-(4-methoxyphenyl)-1-methylpyrazole;4-(1-methylpyrazol-3-yl)phenol;tribromoborane;dihydrochloride is BrB(Br)Br.CC(C)(C)OC(=O)NCC(=CF)CBr.COc1ccc(-c2ccn(C)n2)cc1.Cl.Cl.Cn1ccc(-c2ccc(O)cc2)n1.Cn1ccc(-c2ccc(OC/C(=C/F)CN)cc2)n1.Cn1ccc(-c2ccc(OC/C(=C\F)CN)cc2)n1.
What is the InChIKey of tert-butyl N-[2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;(Z)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;3-(4-methoxyphenyl)-1-methylpyrazole;4-(1-methylpyrazol-3-yl)phenol;tribromoborane;dihydrochloride?
The InChIKey is IMQATRZYDDPNCD-FSIZNYGESA-N. The full InChI is InChI=1S/2C14H16FN3O.C11H12N2O.C10H10N2O.C9H15BrFNO2.BBr3.2ClH/c2*1-18-7-6-14(17-18)12-2-4-13(5-3-12)19-10-11(8-15)9-16;1-13-8-7-11(12-13)9-3-5-10(14-2)6-4-9;1-12-7-6-10(11-12)8-2-4-9(13)5-3-8;1-9(2,3)14-8(13)12-6-7(4-10)5-11;2-1(3)4;;/h2*2-8H,9-10,16H2,1H3;3-8H,1-2H3;2-7,13H,1H3;5H,4,6H2,1-3H3,(H,12,13);;2*1H/b11-8+;11-8-;;;;;;.
What are the key properties of tert-butyl N-[2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;(Z)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;3-(4-methoxyphenyl)-1-methylpyrazole;4-(1-methylpyrazol-3-yl)phenol;tribromoborane;dihydrochloride?
tert-butyl N-[2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;(Z)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;3-(4-methoxyphenyl)-1-methylpyrazole;4-(1-methylpyrazol-3-yl)phenol;tribromoborane;dihydrochloride has a molecular weight of 1476.60 g/mol, XLogP of 14.20, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;(Z)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;3-(4-methoxyphenyl)-1-methylpyrazole;4-(1-methylpyrazol-3-yl)phenol;tribromoborane;dihydrochloride is sourced from PubChem (CID 162054916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).