N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide

C15H7ClF7N3O4 — CID 171138890

IUPACN-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESO=C(NN=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H7ClF7N3O4/c16-10-3-1-7(26(28)29)5-9(10)11-4-2-8(30-11)6-24-25-12(27)13(17,18)14(19,20)15(21,22)23/h1-6H,(H,25,27)
InChIKeyCOQFZQQJNCZFSP-UHFFFAOYSA-N
MW461.68 g/mol
LogP4.79
Rot. Bonds6

About N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide

N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 171138890) has the molecular formula C15H7ClF7N3O4 and a molecular weight of 461.68 g/mol. Its IUPAC name is N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID171138890
Molecular FormulaC15H7ClF7N3O4
Molecular Weight461.68 g/mol
Exact Mass461.00
IUPAC NameN-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESO=C(NN=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H7ClF7N3O4/c16-10-3-1-7(26(28)29)5-9(10)11-4-2-8(30-11)6-24-25-12(27)13(17,18)14(19,20)15(21,22)23/h1-6H,(H,25,27)
InChIKeyCOQFZQQJNCZFSP-UHFFFAOYSA-N
XLogP4.79
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.68
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N'-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 18530001
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 3958569
3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846692
N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 26074510
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 6078144
2-anilino-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 5443599
3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 46495621
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide
CID 1118885
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 92657688
2-hydroxy-N-[(E)-[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylideneamino]-2,2-diphenylacetamide
CID 137062754
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline
CID 3392623
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide
CID 19577148

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 171138890) is N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide is O=C(NN=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is COQFZQQJNCZFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF7N3O4/c16-10-3-1-7(26(28)29)5-9(10)11-4-2-8(30-11)6-24-25-12(27)13(17,18)14(19,20)15(21,22)23/h1-6H,(H,25,27).
What are the key properties of N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 461.68 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 171138890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).