1-(6-chloro-3-iodopyrazin-2-yl)-4,4-difluoroazepane

C10H11ClF2IN3 — CID 146525999

IUPAC1-(6-chloro-3-iodopyrazin-2-yl)-4,4-difluoroazepane
SMILESFC1(F)CCCN(c2nc(Cl)cnc2I)CC1
InChIInChI=1S/C10H11ClF2IN3/c11-7-6-15-8(14)9(16-7)17-4-1-2-10(12,13)3-5-17/h6H,1-5H2
InChIKeyRBEXSUHJCNOZNM-UHFFFAOYSA-N
MW373.57 g/mol
LogP3.36
Rot. Bonds1

About 1-(6-chloro-3-iodopyrazin-2-yl)-4,4-difluoroazepane

1-(6-chloro-3-iodopyrazin-2-yl)-4,4-difluoroazepane (PubChem CID 146525999) has the molecular formula C10H11ClF2IN3 and a molecular weight of 373.57 g/mol. Its IUPAC name is 1-(6-chloro-3-iodopyrazin-2-yl)-4,4-difluoroazepane.

Molecular Properties

Compound Name1-(6-chloro-3-iodopyrazin-2-yl)-4,4-difluoroazepane
PubChem CID146525999
Molecular FormulaC10H11ClF2IN3
Molecular Weight373.57 g/mol
Exact Mass372.97
IUPAC Name1-(6-chloro-3-iodopyrazin-2-yl)-4,4-difluoroazepane
SMILESFC1(F)CCCN(c2nc(Cl)cnc2I)CC1
InChIInChI=1S/C10H11ClF2IN3/c11-7-6-15-8(14)9(16-7)17-4-1-2-10(12,13)3-5-17/h6H,1-5H2
InChIKeyRBEXSUHJCNOZNM-UHFFFAOYSA-N
XLogP3.36
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-iodopyrazin-2-yl)-4,4-difluoroazepane?
The IUPAC name of 1-(6-chloro-3-iodopyrazin-2-yl)-4,4-difluoroazepane (CID 146525999) is 1-(6-chloro-3-iodopyrazin-2-yl)-4,4-difluoroazepane.
What is the SMILES notation for 1-(6-chloro-3-iodopyrazin-2-yl)-4,4-difluoroazepane?
The canonical SMILES for 1-(6-chloro-3-iodopyrazin-2-yl)-4,4-difluoroazepane is FC1(F)CCCN(c2nc(Cl)cnc2I)CC1.
What is the InChIKey of 1-(6-chloro-3-iodopyrazin-2-yl)-4,4-difluoroazepane?
The InChIKey is RBEXSUHJCNOZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF2IN3/c11-7-6-15-8(14)9(16-7)17-4-1-2-10(12,13)3-5-17/h6H,1-5H2.
What are the key properties of 1-(6-chloro-3-iodopyrazin-2-yl)-4,4-difluoroazepane?
1-(6-chloro-3-iodopyrazin-2-yl)-4,4-difluoroazepane has a molecular weight of 373.57 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-iodopyrazin-2-yl)-4,4-difluoroazepane is sourced from PubChem (CID 146525999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).