N-(2,3,4,5,6-pentafluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C12H11F5N2 — CID 2329080

IUPACN-(2,3,4,5,6-pentafluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESFc1c(F)c(F)c(NC2=NCCCCC2)c(F)c1F
InChIInChI=1S/C12H11F5N2/c13-7-8(14)10(16)12(11(17)9(7)15)19-6-4-2-1-3-5-18-6/h1-5H2,(H,18,19)
InChIKeyBQGRBEPQQKAXQK-UHFFFAOYSA-N
MW278.22 g/mol
LogP3.77
Rot. Bonds1

About N-(2,3,4,5,6-pentafluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(2,3,4,5,6-pentafluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 2329080) has the molecular formula C12H11F5N2 and a molecular weight of 278.22 g/mol. Its IUPAC name is N-(2,3,4,5,6-pentafluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(2,3,4,5,6-pentafluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID2329080
Molecular FormulaC12H11F5N2
Molecular Weight278.22 g/mol
Exact Mass278.08
IUPAC NameN-(2,3,4,5,6-pentafluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESFc1c(F)c(F)c(NC2=NCCCCC2)c(F)c1F
InChIInChI=1S/C12H11F5N2/c13-7-8(14)10(16)12(11(17)9(7)15)19-6-4-2-1-3-5-18-6/h1-5H2,(H,18,19)
InChIKeyBQGRBEPQQKAXQK-UHFFFAOYSA-N
XLogP3.77
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 N-(2,3,4,5,6-pentafluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(2,3,4,5,6-pentafluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 2329080) is N-(2,3,4,5,6-pentafluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(2,3,4,5,6-pentafluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(2,3,4,5,6-pentafluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is Fc1c(F)c(F)c(NC2=NCCCCC2)c(F)c1F.
What is the InChIKey of N-(2,3,4,5,6-pentafluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is BQGRBEPQQKAXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N2/c13-7-8(14)10(16)12(11(17)9(7)15)19-6-4-2-1-3-5-18-6/h1-5H2,(H,18,19).
What are the key properties of N-(2,3,4,5,6-pentafluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(2,3,4,5,6-pentafluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 278.22 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,5,6-pentafluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 2329080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).