3-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-1,4-diazepane

C16H24F2N2 — CID 105410193

IUPAC3-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-1,4-diazepane
SMILESCCC(C)C1CN(Cc2cc(F)cc(F)c2)CCCN1
InChIInChI=1S/C16H24F2N2/c1-3-12(2)16-11-20(6-4-5-19-16)10-13-7-14(17)9-15(18)8-13/h7-9,12,16,19H,3-6,10-11H2,1-2H3
InChIKeyGRJUAVMGOFMCFO-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.17
Rot. Bonds4

About 3-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-1,4-diazepane

3-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-1,4-diazepane (PubChem CID 105410193) has the molecular formula C16H24F2N2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-1,4-diazepane
PubChem CID105410193
Molecular FormulaC16H24F2N2
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name3-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-1,4-diazepane
SMILESCCC(C)C1CN(Cc2cc(F)cc(F)c2)CCCN1
InChIInChI=1S/C16H24F2N2/c1-3-12(2)16-11-20(6-4-5-19-16)10-13-7-14(17)9-15(18)8-13/h7-9,12,16,19H,3-6,10-11H2,1-2H3
InChIKeyGRJUAVMGOFMCFO-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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Related Compounds

1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 79711387
3-butan-2-yl-1-[(2,3-difluorophenyl)methyl]-1,4-diazepane
CID 64858224
5-[(3-butan-2-yl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2-oxazole
CID 64951129
3-butan-2-yl-1-(pyridin-4-ylmethyl)piperazine
CID 64831721
5-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-2-methylpiperazine
CID 105410061
3-butan-2-yl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 105375654
3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
CID 64858415
3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane
CID 104592353
3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine
CID 114860303
1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64857464
3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane
CID 115519153
3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane
CID 64858405

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-1,4-diazepane (CID 105410193) is 3-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-1,4-diazepane is CCC(C)C1CN(Cc2cc(F)cc(F)c2)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-1,4-diazepane?
The InChIKey is GRJUAVMGOFMCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2/c1-3-12(2)16-11-20(6-4-5-19-16)10-13-7-14(17)9-15(18)8-13/h7-9,12,16,19H,3-6,10-11H2,1-2H3.
What are the key properties of 3-butan-2-yl-1-[(3,5-difluorophenyl)methyl]-1,4-diazepane?
3-butan-2-yl-1-[(3,5-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-[(3,5-difluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 105410193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).