N-(2,3,5,6-tetrafluorophenyl)oxepan-4-amine

C12H13F4NO — CID 107644116

IUPACN-(2,3,5,6-tetrafluorophenyl)oxepan-4-amine
SMILESFc1cc(F)c(F)c(NC2CCCOCC2)c1F
InChIInChI=1S/C12H13F4NO/c13-8-6-9(14)11(16)12(10(8)15)17-7-2-1-4-18-5-3-7/h6-7,17H,1-5H2
InChIKeyUZLRMNLKDAQGAA-UHFFFAOYSA-N
MW263.23 g/mol
LogP3.22
Rot. Bonds2

About N-(2,3,5,6-tetrafluorophenyl)oxepan-4-amine

N-(2,3,5,6-tetrafluorophenyl)oxepan-4-amine (PubChem CID 107644116) has the molecular formula C12H13F4NO and a molecular weight of 263.23 g/mol. Its IUPAC name is N-(2,3,5,6-tetrafluorophenyl)oxepan-4-amine.

Molecular Properties

Compound NameN-(2,3,5,6-tetrafluorophenyl)oxepan-4-amine
PubChem CID107644116
Molecular FormulaC12H13F4NO
Molecular Weight263.23 g/mol
Exact Mass263.09
IUPAC NameN-(2,3,5,6-tetrafluorophenyl)oxepan-4-amine
SMILESFc1cc(F)c(F)c(NC2CCCOCC2)c1F
InChIInChI=1S/C12H13F4NO/c13-8-6-9(14)11(16)12(10(8)15)17-7-2-1-4-18-5-3-7/h6-7,17H,1-5H2
InChIKeyUZLRMNLKDAQGAA-UHFFFAOYSA-N
XLogP3.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,5,6-tetrafluorophenyl)oxepan-4-amine?
The IUPAC name of N-(2,3,5,6-tetrafluorophenyl)oxepan-4-amine (CID 107644116) is N-(2,3,5,6-tetrafluorophenyl)oxepan-4-amine.
What is the SMILES notation for N-(2,3,5,6-tetrafluorophenyl)oxepan-4-amine?
The canonical SMILES for N-(2,3,5,6-tetrafluorophenyl)oxepan-4-amine is Fc1cc(F)c(F)c(NC2CCCOCC2)c1F.
What is the InChIKey of N-(2,3,5,6-tetrafluorophenyl)oxepan-4-amine?
The InChIKey is UZLRMNLKDAQGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO/c13-8-6-9(14)11(16)12(10(8)15)17-7-2-1-4-18-5-3-7/h6-7,17H,1-5H2.
What are the key properties of N-(2,3,5,6-tetrafluorophenyl)oxepan-4-amine?
N-(2,3,5,6-tetrafluorophenyl)oxepan-4-amine has a molecular weight of 263.23 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,5,6-tetrafluorophenyl)oxepan-4-amine is sourced from PubChem (CID 107644116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).