3-butan-2-yl-1-[(2,3-difluorophenyl)methyl]-1,4-diazepane

C16H24F2N2 — CID 64858224

IUPAC3-butan-2-yl-1-[(2,3-difluorophenyl)methyl]-1,4-diazepane
SMILESCCC(C)C1CN(Cc2cccc(F)c2F)CCCN1
InChIInChI=1S/C16H24F2N2/c1-3-12(2)15-11-20(9-5-8-19-15)10-13-6-4-7-14(17)16(13)18/h4,6-7,12,15,19H,3,5,8-11H2,1-2H3
InChIKeyGMIQWVZGCAPXFE-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.17
Rot. Bonds4

About 3-butan-2-yl-1-[(2,3-difluorophenyl)methyl]-1,4-diazepane

3-butan-2-yl-1-[(2,3-difluorophenyl)methyl]-1,4-diazepane (PubChem CID 64858224) has the molecular formula C16H24F2N2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-butan-2-yl-1-[(2,3-difluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-[(2,3-difluorophenyl)methyl]-1,4-diazepane
PubChem CID64858224
Molecular FormulaC16H24F2N2
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name3-butan-2-yl-1-[(2,3-difluorophenyl)methyl]-1,4-diazepane
SMILESCCC(C)C1CN(Cc2cccc(F)c2F)CCCN1
InChIInChI=1S/C16H24F2N2/c1-3-12(2)15-11-20(9-5-8-19-15)10-13-6-4-7-14(17)16(13)18/h4,6-7,12,15,19H,3,5,8-11H2,1-2H3
InChIKeyGMIQWVZGCAPXFE-UHFFFAOYSA-N
XLogP3.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[(2,3-difluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-[(2,3-difluorophenyl)methyl]-1,4-diazepane (CID 64858224) is 3-butan-2-yl-1-[(2,3-difluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-[(2,3-difluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-[(2,3-difluorophenyl)methyl]-1,4-diazepane is CCC(C)C1CN(Cc2cccc(F)c2F)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-[(2,3-difluorophenyl)methyl]-1,4-diazepane?
The InChIKey is GMIQWVZGCAPXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2/c1-3-12(2)15-11-20(9-5-8-19-15)10-13-6-4-7-14(17)16(13)18/h4,6-7,12,15,19H,3,5,8-11H2,1-2H3.
What are the key properties of 3-butan-2-yl-1-[(2,3-difluorophenyl)methyl]-1,4-diazepane?
3-butan-2-yl-1-[(2,3-difluorophenyl)methyl]-1,4-diazepane has a molecular weight of 282.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[(2,3-difluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 64858224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).