2-[bis[2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl]amino]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate

C27H12F12N10O6 — CID 171383809

IUPAC2-[bis[2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl]amino]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)OCCN(CCOC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)CCOC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)c(F)c1F
InChIInChI=1S/C27H12F12N10O6/c28-10-7(11(29)17(35)22(16(10)34)43-46-40)25(50)53-4-1-49(2-5-54-26(51)8-12(30)18(36)23(44-47-41)19(37)13(8)31)3-6-55-27(52)9-14(32)20(38)24(45-48-42)21(39)15(9)33/h1-6H2
InChIKeyKSPRRAPKMSOKIG-UHFFFAOYSA-N
MW800.43 g/mol
LogP8.35
Rot. Bonds15

About 2-[bis[2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl]amino]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate

2-[bis[2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl]amino]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate (PubChem CID 171383809) has the molecular formula C27H12F12N10O6 and a molecular weight of 800.43 g/mol. Its IUPAC name is 2-[bis[2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl]amino]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name2-[bis[2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl]amino]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate
PubChem CID171383809
Molecular FormulaC27H12F12N10O6
Molecular Weight800.43 g/mol
Exact Mass800.07
IUPAC Name2-[bis[2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl]amino]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)OCCN(CCOC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)CCOC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)c(F)c1F
InChIInChI=1S/C27H12F12N10O6/c28-10-7(11(29)17(35)22(16(10)34)43-46-40)25(50)53-4-1-49(2-5-54-26(51)8-12(30)18(36)23(44-47-41)19(37)13(8)31)3-6-55-27(52)9-14(32)20(38)24(45-48-42)21(39)15(9)33/h1-6H2
InChIKeyKSPRRAPKMSOKIG-UHFFFAOYSA-N
XLogP8.35
TPSA228.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.43
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl]amino]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of 2-[bis[2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl]amino]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate (CID 171383809) is 2-[bis[2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl]amino]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for 2-[bis[2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl]amino]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for 2-[bis[2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl]amino]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate is [N-]=[N+]=Nc1c(F)c(F)c(C(=O)OCCN(CCOC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)CCOC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)c(F)c1F.
What is the InChIKey of 2-[bis[2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl]amino]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The InChIKey is KSPRRAPKMSOKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12F12N10O6/c28-10-7(11(29)17(35)22(16(10)34)43-46-40)25(50)53-4-1-49(2-5-54-26(51)8-12(30)18(36)23(44-47-41)19(37)13(8)31)3-6-55-27(52)9-14(32)20(38)24(45-48-42)21(39)15(9)33/h1-6H2.
What are the key properties of 2-[bis[2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl]amino]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
2-[bis[2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl]amino]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate has a molecular weight of 800.43 g/mol, XLogP of 8.35, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl]amino]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 171383809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).