4-chloro-N'-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-oxodec-2-en-2-yl)benzohydrazide

C17H10ClF13N2O2 — CID 587428

IUPAC4-chloro-N'-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-oxodec-2-en-2-yl)benzohydrazide
SMILESCC(=CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H10ClF13N2O2/c1-7(32-33-11(35)8-2-4-9(18)5-3-8)6-10(34)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)31/h2-6,32H,1H3,(H,33,35)
InChIKeyVJZVBFNUYUMQGK-UHFFFAOYSA-N
MW556.71 g/mol
LogP5.79
Rot. Bonds9

About 4-chloro-N'-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-oxodec-2-en-2-yl)benzohydrazide

4-chloro-N'-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-oxodec-2-en-2-yl)benzohydrazide (PubChem CID 587428) has the molecular formula C17H10ClF13N2O2 and a molecular weight of 556.71 g/mol. Its IUPAC name is 4-chloro-N'-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-oxodec-2-en-2-yl)benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-oxodec-2-en-2-yl)benzohydrazide
PubChem CID587428
Molecular FormulaC17H10ClF13N2O2
Molecular Weight556.71 g/mol
Exact Mass556.02
IUPAC Name4-chloro-N'-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-oxodec-2-en-2-yl)benzohydrazide
SMILESCC(=CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H10ClF13N2O2/c1-7(32-33-11(35)8-2-4-9(18)5-3-8)6-10(34)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)31/h2-6,32H,1H3,(H,33,35)
InChIKeyVJZVBFNUYUMQGK-UHFFFAOYSA-N
XLogP5.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

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CID 3139682
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CID 3147001
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CID 3108837
N'1-(4-chlorobenzoyl)-3,5-di(trifluoromethyl)benzene-1-carbohydrazide
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CID 10754974

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-oxodec-2-en-2-yl)benzohydrazide?
The IUPAC name of 4-chloro-N'-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-oxodec-2-en-2-yl)benzohydrazide (CID 587428) is 4-chloro-N'-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-oxodec-2-en-2-yl)benzohydrazide.
What is the SMILES notation for 4-chloro-N'-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-oxodec-2-en-2-yl)benzohydrazide?
The canonical SMILES for 4-chloro-N'-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-oxodec-2-en-2-yl)benzohydrazide is CC(=CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N'-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-oxodec-2-en-2-yl)benzohydrazide?
The InChIKey is VJZVBFNUYUMQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF13N2O2/c1-7(32-33-11(35)8-2-4-9(18)5-3-8)6-10(34)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)31/h2-6,32H,1H3,(H,33,35).
What are the key properties of 4-chloro-N'-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-oxodec-2-en-2-yl)benzohydrazide?
4-chloro-N'-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-oxodec-2-en-2-yl)benzohydrazide has a molecular weight of 556.71 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-oxodec-2-en-2-yl)benzohydrazide is sourced from PubChem (CID 587428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).