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

C15H21Cl2FN2 — CID 83081602

IUPAC3-tert-butyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane
SMILESCC(C)(C)C1CN(c2c(Cl)cc(F)cc2Cl)CCCN1
InChIInChI=1S/C15H21Cl2FN2/c1-15(2,3)13-9-20(6-4-5-19-13)14-11(16)7-10(18)8-12(14)17/h7-8,13,19H,4-6,9H2,1-3H3
InChIKeyLBBDMAKQYRUIOC-UHFFFAOYSA-N
MW319.25 g/mol
LogP4.35
Rot. Bonds1

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

3-tert-butyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane (PubChem CID 83081602) has the molecular formula C15H21Cl2FN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 3-tert-butyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane
PubChem CID83081602
Molecular FormulaC15H21Cl2FN2
Molecular Weight319.25 g/mol
Exact Mass318.11
IUPAC Name3-tert-butyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane
SMILESCC(C)(C)C1CN(c2c(Cl)cc(F)cc2Cl)CCCN1
InChIInChI=1S/C15H21Cl2FN2/c1-15(2,3)13-9-20(6-4-5-19-13)14-11(16)7-10(18)8-12(14)17/h7-8,13,19H,4-6,9H2,1-3H3
InChIKeyLBBDMAKQYRUIOC-UHFFFAOYSA-N
XLogP4.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane (CID 83081602) is 3-tert-butyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane is CC(C)(C)C1CN(c2c(Cl)cc(F)cc2Cl)CCCN1.
What is the InChIKey of 3-tert-butyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane?
The InChIKey is LBBDMAKQYRUIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2FN2/c1-15(2,3)13-9-20(6-4-5-19-13)14-11(16)7-10(18)8-12(14)17/h7-8,13,19H,4-6,9H2,1-3H3.
What are the key properties of 3-tert-butyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane?
3-tert-butyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane has a molecular weight of 319.25 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2,6-dichloro-4-fluorophenyl)-1,4-diazepane is sourced from PubChem (CID 83081602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).