1-(4-fluoro-2-iodophenyl)-3-propan-2-yl-1,4-diazepane

C14H20FIN2 — CID 79771327

IUPAC1-(4-fluoro-2-iodophenyl)-3-propan-2-yl-1,4-diazepane
SMILESCC(C)C1CN(c2ccc(F)cc2I)CCCN1
InChIInChI=1S/C14H20FIN2/c1-10(2)13-9-18(7-3-6-17-13)14-5-4-11(15)8-12(14)16/h4-5,8,10,13,17H,3,6-7,9H2,1-2H3
InChIKeyPTSPIAPICFFALE-UHFFFAOYSA-N
MW362.23 g/mol
LogP3.25
Rot. Bonds2

About 1-(4-fluoro-2-iodophenyl)-3-propan-2-yl-1,4-diazepane

1-(4-fluoro-2-iodophenyl)-3-propan-2-yl-1,4-diazepane (PubChem CID 79771327) has the molecular formula C14H20FIN2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 1-(4-fluoro-2-iodophenyl)-3-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-fluoro-2-iodophenyl)-3-propan-2-yl-1,4-diazepane
PubChem CID79771327
Molecular FormulaC14H20FIN2
Molecular Weight362.23 g/mol
Exact Mass362.07
IUPAC Name1-(4-fluoro-2-iodophenyl)-3-propan-2-yl-1,4-diazepane
SMILESCC(C)C1CN(c2ccc(F)cc2I)CCCN1
InChIInChI=1S/C14H20FIN2/c1-10(2)13-9-18(7-3-6-17-13)14-5-4-11(15)8-12(14)16/h4-5,8,10,13,17H,3,6-7,9H2,1-2H3
InChIKeyPTSPIAPICFFALE-UHFFFAOYSA-N
XLogP3.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-fluoro-2-iodophenyl)-3-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-(4-fluoro-2-iodophenyl)-3-propan-2-yl-1,4-diazepane (CID 79771327) is 1-(4-fluoro-2-iodophenyl)-3-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-(4-fluoro-2-iodophenyl)-3-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-(4-fluoro-2-iodophenyl)-3-propan-2-yl-1,4-diazepane is CC(C)C1CN(c2ccc(F)cc2I)CCCN1.
What is the InChIKey of 1-(4-fluoro-2-iodophenyl)-3-propan-2-yl-1,4-diazepane?
The InChIKey is PTSPIAPICFFALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FIN2/c1-10(2)13-9-18(7-3-6-17-13)14-5-4-11(15)8-12(14)16/h4-5,8,10,13,17H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(4-fluoro-2-iodophenyl)-3-propan-2-yl-1,4-diazepane?
1-(4-fluoro-2-iodophenyl)-3-propan-2-yl-1,4-diazepane has a molecular weight of 362.23 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-iodophenyl)-3-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 79771327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).