1-(2,6-dichloro-4-fluorophenyl)-3-propyl-1,4-diazepane

C14H19Cl2FN2 — CID 83081285

IUPAC1-(2,6-dichloro-4-fluorophenyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(c2c(Cl)cc(F)cc2Cl)CCCN1
InChIInChI=1S/C14H19Cl2FN2/c1-2-4-11-9-19(6-3-5-18-11)14-12(15)7-10(17)8-13(14)16/h7-8,11,18H,2-6,9H2,1H3
InChIKeyFXOHWBZNFUUCLA-UHFFFAOYSA-N
MW305.22 g/mol
LogP4.10
Rot. Bonds3

About 1-(2,6-dichloro-4-fluorophenyl)-3-propyl-1,4-diazepane

1-(2,6-dichloro-4-fluorophenyl)-3-propyl-1,4-diazepane (PubChem CID 83081285) has the molecular formula C14H19Cl2FN2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-fluorophenyl)-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,6-dichloro-4-fluorophenyl)-3-propyl-1,4-diazepane
PubChem CID83081285
Molecular FormulaC14H19Cl2FN2
Molecular Weight305.22 g/mol
Exact Mass304.09
IUPAC Name1-(2,6-dichloro-4-fluorophenyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(c2c(Cl)cc(F)cc2Cl)CCCN1
InChIInChI=1S/C14H19Cl2FN2/c1-2-4-11-9-19(6-3-5-18-11)14-12(15)7-10(17)8-13(14)16/h7-8,11,18H,2-6,9H2,1H3
InChIKeyFXOHWBZNFUUCLA-UHFFFAOYSA-N
XLogP4.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-fluorophenyl)-3-propyl-1,4-diazepane?
The IUPAC name of 1-(2,6-dichloro-4-fluorophenyl)-3-propyl-1,4-diazepane (CID 83081285) is 1-(2,6-dichloro-4-fluorophenyl)-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-(2,6-dichloro-4-fluorophenyl)-3-propyl-1,4-diazepane?
The canonical SMILES for 1-(2,6-dichloro-4-fluorophenyl)-3-propyl-1,4-diazepane is CCCC1CN(c2c(Cl)cc(F)cc2Cl)CCCN1.
What is the InChIKey of 1-(2,6-dichloro-4-fluorophenyl)-3-propyl-1,4-diazepane?
The InChIKey is FXOHWBZNFUUCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2FN2/c1-2-4-11-9-19(6-3-5-18-11)14-12(15)7-10(17)8-13(14)16/h7-8,11,18H,2-6,9H2,1H3.
What are the key properties of 1-(2,6-dichloro-4-fluorophenyl)-3-propyl-1,4-diazepane?
1-(2,6-dichloro-4-fluorophenyl)-3-propyl-1,4-diazepane has a molecular weight of 305.22 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-fluorophenyl)-3-propyl-1,4-diazepane is sourced from PubChem (CID 83081285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).