sodium;2-azidoethyl N-(3-fluorophenyl)carbamate;2-bromoethanol;2-bromoethyl N-(3-fluorophenyl)carbamate;1-fluoro-3-isocyanatobenzene;azide

C27H27Br2F3N9NaO6 — CID 160521397

IUPACsodium;2-azidoethyl N-(3-fluorophenyl)carbamate;2-bromoethanol;2-bromoethyl N-(3-fluorophenyl)carbamate;1-fluoro-3-isocyanatobenzene;azide
SMILESO=C(Nc1cccc(F)c1)OCCBr.O=C=Nc1cccc(F)c1.OCCBr.[N-]=[N+]=NCCOC(=O)Nc1cccc(F)c1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C9H9BrFNO2.C9H9FN4O2.C7H4FNO.C2H5BrO.N3.Na/c10-4-5-14-9(13)12-8-3-1-2-7(11)6-8;10-7-2-1-3-8(6-7)13-9(15)16-5-4-12-14-11;8-6-2-1-3-7(4-6)9-5-10;3-1-2-4;1-3-2;/h1-3,6H,4-5H2,(H,12,13);1-3,6H,4-5H2,(H,13,15);1-4H;4H,1-2H2;;/q;;;;-1;+1
InChIKeySKCSITYJZSCEGX-UHFFFAOYSA-N
MW813.36 g/mol
LogP5.49
Rot. Bonds9

About sodium;2-azidoethyl N-(3-fluorophenyl)carbamate;2-bromoethanol;2-bromoethyl N-(3-fluorophenyl)carbamate;1-fluoro-3-isocyanatobenzene;azide

sodium;2-azidoethyl N-(3-fluorophenyl)carbamate;2-bromoethanol;2-bromoethyl N-(3-fluorophenyl)carbamate;1-fluoro-3-isocyanatobenzene;azide (PubChem CID 160521397) has the molecular formula C27H27Br2F3N9NaO6 and a molecular weight of 813.36 g/mol. Its IUPAC name is sodium;2-azidoethyl N-(3-fluorophenyl)carbamate;2-bromoethanol;2-bromoethyl N-(3-fluorophenyl)carbamate;1-fluoro-3-isocyanatobenzene;azide.

Molecular Properties

Compound Namesodium;2-azidoethyl N-(3-fluorophenyl)carbamate;2-bromoethanol;2-bromoethyl N-(3-fluorophenyl)carbamate;1-fluoro-3-isocyanatobenzene;azide
PubChem CID160521397
Molecular FormulaC27H27Br2F3N9NaO6
Molecular Weight813.36 g/mol
Exact Mass811.03
IUPAC Namesodium;2-azidoethyl N-(3-fluorophenyl)carbamate;2-bromoethanol;2-bromoethyl N-(3-fluorophenyl)carbamate;1-fluoro-3-isocyanatobenzene;azide
SMILESO=C(Nc1cccc(F)c1)OCCBr.O=C=Nc1cccc(F)c1.OCCBr.[N-]=[N+]=NCCOC(=O)Nc1cccc(F)c1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C9H9BrFNO2.C9H9FN4O2.C7H4FNO.C2H5BrO.N3.Na/c10-4-5-14-9(13)12-8-3-1-2-7(11)6-8;10-7-2-1-3-8(6-7)13-9(15)16-5-4-12-14-11;8-6-2-1-3-7(4-6)9-5-10;3-1-2-4;1-3-2;/h1-3,6H,4-5H2,(H,12,13);1-3,6H,4-5H2,(H,13,15);1-4H;4H,1-2H2;;/q;;;;-1;+1
InChIKeySKCSITYJZSCEGX-UHFFFAOYSA-N
XLogP5.49
TPSA233.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.36
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze sodium;2-azidoethyl N-(3-fluorophenyl)carbamate;2-bromoethanol;2-bromoethyl N-(3-fluorophenyl)carbamate;1-fluoro-3-isocyanatobenzene;azide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-azidoethyl N-(3-fluorophenyl)carbamate
CID 59667440
2-(methylamino)ethyl N-(3-fluorophenyl)carbamate
CID 79338015
3-chloropropyl N-(3-fluorophenyl)carbamate
CID 103970573
2-trimethylsilylethyl N-(3-fluorophenyl)carbamate
CID 68758194
2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate
CID 90222016
1-(4-azidobutyl)-3-(3-fluorophenyl)urea
CID 106386930
2-methylpropyl N-(3-fluorophenyl)carbamate
CID 15908281
2-methoxyethyl N-[3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]phenyl]carbamate
CID 47077792
2-hydroxyethyl N-(3-hydroxyphenyl)carbamate
CID 79345264
2-[(3-methylphenyl)carbamoyloxy]ethyl N-(3-methylphenyl)carbamate
CID 176596945
pyrrolidin-3-ylmethyl N-(3-fluorophenyl)carbamate
CID 79338245
2-hydroxyethyl N-[3-[[acetyl(methyl)amino]methyl]phenyl]carbamate
CID 79345177

Frequently Asked Questions

What is the IUPAC name of sodium;2-azidoethyl N-(3-fluorophenyl)carbamate;2-bromoethanol;2-bromoethyl N-(3-fluorophenyl)carbamate;1-fluoro-3-isocyanatobenzene;azide?
The IUPAC name of sodium;2-azidoethyl N-(3-fluorophenyl)carbamate;2-bromoethanol;2-bromoethyl N-(3-fluorophenyl)carbamate;1-fluoro-3-isocyanatobenzene;azide (CID 160521397) is sodium;2-azidoethyl N-(3-fluorophenyl)carbamate;2-bromoethanol;2-bromoethyl N-(3-fluorophenyl)carbamate;1-fluoro-3-isocyanatobenzene;azide.
What is the SMILES notation for sodium;2-azidoethyl N-(3-fluorophenyl)carbamate;2-bromoethanol;2-bromoethyl N-(3-fluorophenyl)carbamate;1-fluoro-3-isocyanatobenzene;azide?
The canonical SMILES for sodium;2-azidoethyl N-(3-fluorophenyl)carbamate;2-bromoethanol;2-bromoethyl N-(3-fluorophenyl)carbamate;1-fluoro-3-isocyanatobenzene;azide is O=C(Nc1cccc(F)c1)OCCBr.O=C=Nc1cccc(F)c1.OCCBr.[N-]=[N+]=NCCOC(=O)Nc1cccc(F)c1.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;2-azidoethyl N-(3-fluorophenyl)carbamate;2-bromoethanol;2-bromoethyl N-(3-fluorophenyl)carbamate;1-fluoro-3-isocyanatobenzene;azide?
The InChIKey is SKCSITYJZSCEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO2.C9H9FN4O2.C7H4FNO.C2H5BrO.N3.Na/c10-4-5-14-9(13)12-8-3-1-2-7(11)6-8;10-7-2-1-3-8(6-7)13-9(15)16-5-4-12-14-11;8-6-2-1-3-7(4-6)9-5-10;3-1-2-4;1-3-2;/h1-3,6H,4-5H2,(H,12,13);1-3,6H,4-5H2,(H,13,15);1-4H;4H,1-2H2;;/q;;;;-1;+1.
What are the key properties of sodium;2-azidoethyl N-(3-fluorophenyl)carbamate;2-bromoethanol;2-bromoethyl N-(3-fluorophenyl)carbamate;1-fluoro-3-isocyanatobenzene;azide?
sodium;2-azidoethyl N-(3-fluorophenyl)carbamate;2-bromoethanol;2-bromoethyl N-(3-fluorophenyl)carbamate;1-fluoro-3-isocyanatobenzene;azide has a molecular weight of 813.36 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-azidoethyl N-(3-fluorophenyl)carbamate;2-bromoethanol;2-bromoethyl N-(3-fluorophenyl)carbamate;1-fluoro-3-isocyanatobenzene;azide is sourced from PubChem (CID 160521397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).