(4-bromophenyl)-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]methanediolate

C17H16BrFN2O3-2 — CID 158962444

IUPAC(4-bromophenyl)-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]methanediolate
SMILESO=C(CCNC([O-])([O-])c1ccc(Br)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C17H16BrFN2O3/c18-14-5-3-13(4-6-14)17(23,24)21-10-9-16(22)20-11-12-1-7-15(19)8-2-12/h1-8,21H,9-11H2,(H,20,22)/q-2
InChIKeyJMUDLLRJQNZQGC-UHFFFAOYSA-N
MW395.23 g/mol
LogP0.72
Rot. Bonds7

About (4-bromophenyl)-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]methanediolate

(4-bromophenyl)-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]methanediolate (PubChem CID 158962444) has the molecular formula C17H16BrFN2O3-2 and a molecular weight of 395.23 g/mol. Its IUPAC name is (4-bromophenyl)-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]methanediolate.

Molecular Properties

Compound Name(4-bromophenyl)-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]methanediolate
PubChem CID158962444
Molecular FormulaC17H16BrFN2O3-2
Molecular Weight395.23 g/mol
Exact Mass394.03
IUPAC Name(4-bromophenyl)-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]methanediolate
SMILESO=C(CCNC([O-])([O-])c1ccc(Br)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C17H16BrFN2O3/c18-14-5-3-13(4-6-14)17(23,24)21-10-9-16(22)20-11-12-1-7-15(19)8-2-12/h1-8,21H,9-11H2,(H,20,22)/q-2
InChIKeyJMUDLLRJQNZQGC-UHFFFAOYSA-N
XLogP0.72
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
CID 19695037
Benzyl 4-bromo-2-fluorobenzyl(3-((tert-butoxycarbonyl)amino)propyl)carbamate
CID 89580450
benzyl N-[(4-bromophenyl)methyl]-N-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 89580452
Benzyl 2-aminoethyl(4-bromo-2,5-difluorobenzyl)carbamate
CID 89580628
Benzyl 3-aminopropyl(4-bromo-2-fluorobenzyl)carbamate
CID 89580727
3-[[(4-bromophenyl)-dihydroxymethyl]amino]-N-[(4-fluorophenyl)methyl]propanamide
CID 90126051
3-[[(4-fluorophenyl)-dihydroxymethyl]amino]-N-(2-phenylethyl)propanamide
CID 90126055
6-[[(4-bromophenyl)-dihydroxymethyl]amino]-N-[(4-fluorophenyl)methyl]hexanamide
CID 118488877
[(1S)-1-(4-bromophenyl)ethyl] N-[(3S)-3-(ethylamino)-3-(4-fluorophenyl)hex-5-enyl]carbamate
CID 140187969
(4-Fluorophenyl)-[[3-oxo-3-(2-phenylethylamino)propyl]amino]methanediolate
CID 160663584
benzyl N-[4-[(3-bromo-5-fluorophenyl)methylamino]-4-oxobutyl]carbamate
CID 55907919
N-[3-[[(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55991645

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]methanediolate?
The IUPAC name of (4-bromophenyl)-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]methanediolate (CID 158962444) is (4-bromophenyl)-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]methanediolate.
What is the SMILES notation for (4-bromophenyl)-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]methanediolate?
The canonical SMILES for (4-bromophenyl)-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]methanediolate is O=C(CCNC([O-])([O-])c1ccc(Br)cc1)NCc1ccc(F)cc1.
What is the InChIKey of (4-bromophenyl)-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]methanediolate?
The InChIKey is JMUDLLRJQNZQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O3/c18-14-5-3-13(4-6-14)17(23,24)21-10-9-16(22)20-11-12-1-7-15(19)8-2-12/h1-8,21H,9-11H2,(H,20,22)/q-2.
What are the key properties of (4-bromophenyl)-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]methanediolate?
(4-bromophenyl)-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]methanediolate has a molecular weight of 395.23 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]methanediolate is sourced from PubChem (CID 158962444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).