1-butyl-6-(trifluoromethyl)-1,4-diazepane

C10H19F3N2 — CID 103371843

IUPAC1-butyl-6-(trifluoromethyl)-1,4-diazepane
SMILESCCCCN1CCNCC(C(F)(F)F)C1
InChIInChI=1S/C10H19F3N2/c1-2-3-5-15-6-4-14-7-9(8-15)10(11,12)13/h9,14H,2-8H2,1H3
InChIKeyVTHQNHBNYLCECM-UHFFFAOYSA-N
MW224.27 g/mol
LogP1.87
Rot. Bonds3

About 1-butyl-6-(trifluoromethyl)-1,4-diazepane

1-butyl-6-(trifluoromethyl)-1,4-diazepane (PubChem CID 103371843) has the molecular formula C10H19F3N2 and a molecular weight of 224.27 g/mol. Its IUPAC name is 1-butyl-6-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-butyl-6-(trifluoromethyl)-1,4-diazepane
PubChem CID103371843
Molecular FormulaC10H19F3N2
Molecular Weight224.27 g/mol
Exact Mass224.15
IUPAC Name1-butyl-6-(trifluoromethyl)-1,4-diazepane
SMILESCCCCN1CCNCC(C(F)(F)F)C1
InChIInChI=1S/C10H19F3N2/c1-2-3-5-15-6-4-14-7-9(8-15)10(11,12)13/h9,14H,2-8H2,1H3
InChIKeyVTHQNHBNYLCECM-UHFFFAOYSA-N
XLogP1.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1-ethylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-1,4-diazepane
CID 103371982
1-(cyclobutylmethyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103371914
6-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
CID 115521968
1-[3-(3-tert-butylazetidin-1-yl)propyl]piperazine
CID 79677755
1-tricosylpiperazine
CID 130183651
2-(azetidin-3-yl)propan-2-amine;methane;2-(1-methylazetidin-3-yl)propan-2-amine;2-(1-pentylpyrrolidin-3-yl)propan-2-amine;2-pyrrolidin-3-ylpropan-2-amine
CID 158243375
1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103371881
1-butyl-1,4-diazepane;ethane
CID 168976024
1-(2,2-dimethylcyclopropyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103371999
ethane;1-octylpiperazine
CID 144711845
1-butyl-N-[4-(trifluoromethyl)cyclohexyl]piperidin-4-amine
CID 64754462
(4-butylpiperazin-2-yl)methanamine
CID 117026802

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-butyl-6-(trifluoromethyl)-1,4-diazepane (CID 103371843) is 1-butyl-6-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-butyl-6-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-butyl-6-(trifluoromethyl)-1,4-diazepane is CCCCN1CCNCC(C(F)(F)F)C1.
What is the InChIKey of 1-butyl-6-(trifluoromethyl)-1,4-diazepane?
The InChIKey is VTHQNHBNYLCECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2/c1-2-3-5-15-6-4-14-7-9(8-15)10(11,12)13/h9,14H,2-8H2,1H3.
What are the key properties of 1-butyl-6-(trifluoromethyl)-1,4-diazepane?
1-butyl-6-(trifluoromethyl)-1,4-diazepane has a molecular weight of 224.27 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 103371843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).