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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Related Compounds

3,5-difluoro-4-[3-(2-oxoazepan-1-yl)propylamino]benzonitrile
CID 60602627
1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one
CID 166204581
1-(3-chloropropyl)azepan-2-one
CID 14811847
1-[3-(propan-2-ylamino)propyl]azepan-2-one
CID 60695423
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450
1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
CID 155269866
4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46521635
1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one
CID 155269816
3,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802475
1-[3-[3-(2-oxopiperidin-1-yl)propoxy]propyl]azepan-2-one
CID 67617562
1-(4-hydroxybutyl)azepan-2-one
CID 43509760
1-[2-(tert-butylamino)ethyl]azepan-2-one
CID 61387620

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).