3-benzyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane

C16H23F3N2 — CID 115519152

IUPAC3-benzyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane
SMILESFC(F)(F)CCCN1CCCNC(Cc2ccccc2)C1
InChIInChI=1S/C16H23F3N2/c17-16(18,19)8-4-10-21-11-5-9-20-15(13-21)12-14-6-2-1-3-7-14/h1-3,6-7,15,20H,4-5,8-13H2
InChIKeyCKHIGTREOMJHEI-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.24
Rot. Bonds5

About 3-benzyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane

3-benzyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane (PubChem CID 115519152) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 3-benzyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane.

Molecular Properties

Compound Name3-benzyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane
PubChem CID115519152
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC Name3-benzyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane
SMILESFC(F)(F)CCCN1CCCNC(Cc2ccccc2)C1
InChIInChI=1S/C16H23F3N2/c17-16(18,19)8-4-10-21-11-5-9-20-15(13-21)12-14-6-2-1-3-7-14/h1-3,6-7,15,20H,4-5,8-13H2
InChIKeyCKHIGTREOMJHEI-UHFFFAOYSA-N
XLogP3.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane?
The IUPAC name of 3-benzyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane (CID 115519152) is 3-benzyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane.
What is the SMILES notation for 3-benzyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane?
The canonical SMILES for 3-benzyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane is FC(F)(F)CCCN1CCCNC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane?
The InChIKey is CKHIGTREOMJHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2/c17-16(18,19)8-4-10-21-11-5-9-20-15(13-21)12-14-6-2-1-3-7-14/h1-3,6-7,15,20H,4-5,8-13H2.
What are the key properties of 3-benzyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane?
3-benzyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane has a molecular weight of 300.37 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane is sourced from PubChem (CID 115519152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).