3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane

C13H25F3N2 — CID 115519153

IUPAC3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane
SMILESCCC(C)C1CN(CCCC(F)(F)F)CCCN1
InChIInChI=1S/C13H25F3N2/c1-3-11(2)12-10-18(9-5-7-17-12)8-4-6-13(14,15)16/h11-12,17H,3-10H2,1-2H3
InChIKeyQNNRZDWXKLRFAD-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.04
Rot. Bonds5

About 3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane

3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane (PubChem CID 115519153) has the molecular formula C13H25F3N2 and a molecular weight of 266.35 g/mol. Its IUPAC name is 3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane
PubChem CID115519153
Molecular FormulaC13H25F3N2
Molecular Weight266.35 g/mol
Exact Mass266.20
IUPAC Name3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane
SMILESCCC(C)C1CN(CCCC(F)(F)F)CCCN1
InChIInChI=1S/C13H25F3N2/c1-3-11(2)12-10-18(9-5-7-17-12)8-4-6-13(14,15)16/h11-12,17H,3-10H2,1-2H3
InChIKeyQNNRZDWXKLRFAD-UHFFFAOYSA-N
XLogP3.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
CID 64858415
3-(3-butan-2-yl-1,4-diazepan-1-yl)-N,N-dimethylpropan-1-amine
CID 64942559
3-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane
CID 113488328
3-butan-2-yl-1-(3-ethoxypropyl)-1,4-diazepane
CID 64944486
3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane
CID 64858228
3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane
CID 103414469
3-butan-2-yl-1-(4-methylpentyl)piperazine
CID 64952597
3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
CID 115522482
2,5-di(butan-2-yl)-1-(4,4,4-trifluorobutyl)piperazine
CID 115518959
4-methyl-1-(4,4,4-trifluorobutyl)-1,5-diazocane
CID 115521962
3-butan-2-yl-1-(3-methylbutyl)piperazine
CID 64833096
3-butan-2-yl-1-[2-(oxolan-2-yl)ethyl]-1,4-diazepane
CID 64943276

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane (CID 115519153) is 3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane is CCC(C)C1CN(CCCC(F)(F)F)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane?
The InChIKey is QNNRZDWXKLRFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2/c1-3-11(2)12-10-18(9-5-7-17-12)8-4-6-13(14,15)16/h11-12,17H,3-10H2,1-2H3.
What are the key properties of 3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane?
3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane has a molecular weight of 266.35 g/mol, XLogP of 3.04, 5 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-(4,4,4-trifluorobutyl)-1,4-diazepane is sourced from PubChem (CID 115519153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).