3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane

C12H24F2N2 — CID 64870751

IUPAC3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane
SMILESCCC(C)C1CN(CC(F)F)C(C)CCN1
InChIInChI=1S/C12H24F2N2/c1-4-9(2)11-7-16(8-12(13)14)10(3)5-6-15-11/h9-12,15H,4-8H2,1-3H3
InChIKeyVWWNTNKAOWDZDV-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.35
Rot. Bonds4

About 3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane

3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane (PubChem CID 64870751) has the molecular formula C12H24F2N2 and a molecular weight of 234.33 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane
PubChem CID64870751
Molecular FormulaC12H24F2N2
Molecular Weight234.33 g/mol
Exact Mass234.19
IUPAC Name3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane
SMILESCCC(C)C1CN(CC(F)F)C(C)CCN1
InChIInChI=1S/C12H24F2N2/c1-4-9(2)11-7-16(8-12(13)14)10(3)5-6-15-11/h9-12,15H,4-8H2,1-3H3
InChIKeyVWWNTNKAOWDZDV-UHFFFAOYSA-N
XLogP2.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane
CID 64871545
3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 82926547
3-butan-2-yl-1-(3-chloro-2-methylprop-2-enyl)-7-methyl-1,4-diazepane
CID 106440584
3-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 102620786
3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64869370
3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane
CID 64870557
1-(2,2-difluoroethyl)-2-methyl-5-propan-2-ylpiperazine
CID 64831726
1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane
CID 64870754
3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane
CID 64871546
5-butan-2-yl-1-(2,2-difluoroethyl)-2,2-dimethylpiperazine
CID 64849409
7-methyl-1-(2-phenylethyl)-3-propan-2-yl-1,4-diazepane
CID 64870549
7-methyl-3-propan-2-yl-1-(2-propylsulfonylethyl)-1,4-diazepane
CID 106733370

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane (CID 64870751) is 3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane is CCC(C)C1CN(CC(F)F)C(C)CCN1.
What is the InChIKey of 3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane?
The InChIKey is VWWNTNKAOWDZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F2N2/c1-4-9(2)11-7-16(8-12(13)14)10(3)5-6-15-11/h9-12,15H,4-8H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane?
3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane has a molecular weight of 234.33 g/mol, XLogP of 2.35, 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-(2,2-difluoroethyl)-7-methyl-1,4-diazepane is sourced from PubChem (CID 64870751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).