N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide

C16H8Cl2F4N4O6 — CID 3519654

IUPACN,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)C(F)(F)C(F)(F)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H8Cl2F4N4O6/c17-9-3-1-7(25(29)30)5-11(9)23-13(27)15(19,20)16(21,22)14(28)24-12-6-8(26(31)32)2-4-10(12)18/h1-6H,(H,23,27)(H,24,28)
InChIKeyCYFUPFQNHMQABS-UHFFFAOYSA-N
MW499.16 g/mol
LogP4.66
Rot. Bonds7

About N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide

N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide (PubChem CID 3519654) has the molecular formula C16H8Cl2F4N4O6 and a molecular weight of 499.16 g/mol. Its IUPAC name is N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide.

Molecular Properties

Compound NameN,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
PubChem CID3519654
Molecular FormulaC16H8Cl2F4N4O6
Molecular Weight499.16 g/mol
Exact Mass497.98
IUPAC NameN,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)C(F)(F)C(F)(F)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H8Cl2F4N4O6/c17-9-3-1-7(25(29)30)5-11(9)23-13(27)15(19,20)16(21,22)14(28)24-12-6-8(26(31)32)2-4-10(12)18/h1-6H,(H,23,27)(H,24,28)
InChIKeyCYFUPFQNHMQABS-UHFFFAOYSA-N
XLogP4.66
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.16
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-5-nitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 4058445
N-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 3632427
1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655175
2-amino-N-(2-chloro-5-nitrophenyl)-2-methylbutanamide
CID 79797811
N'-(2-chloro-5-nitrophenyl)-N-(2-fluorophenyl)oxamide
CID 108513456
N-(2-chloro-5-nitrophenyl)-2,3,4,5,6-pentafluorobenzamide
CID 3483393
N-(2-chloro-5-nitrophenyl)-N'-(2,5-difluorophenyl)oxamide
CID 108513618
2-amino-N-(2-chloro-5-nitrophenyl)-2-methylpentanamide
CID 60846513
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 720125

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide?
The IUPAC name of N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide (CID 3519654) is N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide.
What is the SMILES notation for N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide?
The canonical SMILES for N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide is O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C(F)(F)C(F)(F)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide?
The InChIKey is CYFUPFQNHMQABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2F4N4O6/c17-9-3-1-7(25(29)30)5-11(9)23-13(27)15(19,20)16(21,22)14(28)24-12-6-8(26(31)32)2-4-10(12)18/h1-6H,(H,23,27)(H,24,28).
What are the key properties of N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide?
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide has a molecular weight of 499.16 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide is sourced from PubChem (CID 3519654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).