1-[3-(4-chloro-2,3,5,6-tetrafluoroanilino)propyl]azepan-2-one

C15H17ClF4N2O — CID 10861134

IUPAC1-[3-(4-chloro-2,3,5,6-tetrafluoroanilino)propyl]azepan-2-one
SMILESO=C1CCCCCN1CCCNc1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C15H17ClF4N2O/c16-10-11(17)13(19)15(14(20)12(10)18)21-6-4-8-22-7-3-1-2-5-9(22)23/h21H,1-8H2
InChIKeyIGQIWLZWUCIXFT-UHFFFAOYSA-N
MW352.76 g/mol
LogP4.10
Rot. Bonds5

About 1-[3-(4-chloro-2,3,5,6-tetrafluoroanilino)propyl]azepan-2-one

1-[3-(4-chloro-2,3,5,6-tetrafluoroanilino)propyl]azepan-2-one (PubChem CID 10861134) has the molecular formula C15H17ClF4N2O and a molecular weight of 352.76 g/mol. Its IUPAC name is 1-[3-(4-chloro-2,3,5,6-tetrafluoroanilino)propyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-(4-chloro-2,3,5,6-tetrafluoroanilino)propyl]azepan-2-one
PubChem CID10861134
Molecular FormulaC15H17ClF4N2O
Molecular Weight352.76 g/mol
Exact Mass352.10
IUPAC Name1-[3-(4-chloro-2,3,5,6-tetrafluoroanilino)propyl]azepan-2-one
SMILESO=C1CCCCCN1CCCNc1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C15H17ClF4N2O/c16-10-11(17)13(19)15(14(20)12(10)18)21-6-4-8-22-7-3-1-2-5-9(22)23/h21H,1-8H2
InChIKeyIGQIWLZWUCIXFT-UHFFFAOYSA-N
XLogP4.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.76
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-2,3,5,6-tetrafluoroanilino)propyl]azepan-2-one?
The IUPAC name of 1-[3-(4-chloro-2,3,5,6-tetrafluoroanilino)propyl]azepan-2-one (CID 10861134) is 1-[3-(4-chloro-2,3,5,6-tetrafluoroanilino)propyl]azepan-2-one.
What is the SMILES notation for 1-[3-(4-chloro-2,3,5,6-tetrafluoroanilino)propyl]azepan-2-one?
The canonical SMILES for 1-[3-(4-chloro-2,3,5,6-tetrafluoroanilino)propyl]azepan-2-one is O=C1CCCCCN1CCCNc1c(F)c(F)c(Cl)c(F)c1F.
What is the InChIKey of 1-[3-(4-chloro-2,3,5,6-tetrafluoroanilino)propyl]azepan-2-one?
The InChIKey is IGQIWLZWUCIXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF4N2O/c16-10-11(17)13(19)15(14(20)12(10)18)21-6-4-8-22-7-3-1-2-5-9(22)23/h21H,1-8H2.
What are the key properties of 1-[3-(4-chloro-2,3,5,6-tetrafluoroanilino)propyl]azepan-2-one?
1-[3-(4-chloro-2,3,5,6-tetrafluoroanilino)propyl]azepan-2-one has a molecular weight of 352.76 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-2,3,5,6-tetrafluoroanilino)propyl]azepan-2-one is sourced from PubChem (CID 10861134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).