1-[(1-ethylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-1,4-diazepane

C14H26F3N3 — CID 103371982

IUPAC1-[(1-ethylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-1,4-diazepane
SMILESCCN1CCC(CN2CCNCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C14H26F3N3/c1-2-19-6-3-12(4-7-19)10-20-8-5-18-9-13(11-20)14(15,16)17/h12-13,18H,2-11H2,1H3
InChIKeyGQRBJHYEFJBUBQ-UHFFFAOYSA-N
MW293.38 g/mol
LogP1.80
Rot. Bonds3

About 1-[(1-ethylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-1,4-diazepane

1-[(1-ethylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-1,4-diazepane (PubChem CID 103371982) has the molecular formula C14H26F3N3 and a molecular weight of 293.38 g/mol. Its IUPAC name is 1-[(1-ethylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(1-ethylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-1,4-diazepane
PubChem CID103371982
Molecular FormulaC14H26F3N3
Molecular Weight293.38 g/mol
Exact Mass293.21
IUPAC Name1-[(1-ethylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-1,4-diazepane
SMILESCCN1CCC(CN2CCNCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C14H26F3N3/c1-2-19-6-3-12(4-7-19)10-20-8-5-18-9-13(11-20)14(15,16)17/h12-13,18H,2-11H2,1H3
InChIKeyGQRBJHYEFJBUBQ-UHFFFAOYSA-N
XLogP1.80
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclobutylmethyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103371914
1-butyl-6-(trifluoromethyl)-1,4-diazepane
CID 103371843
1-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)piperidine
CID 62370892
3-ethyl-1-[(1-ethylpiperidin-4-yl)methyl]piperazine
CID 64952931
1-ethyl-4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]piperidine
CID 167091278
1-[(1-ethylpiperidin-4-yl)methyl]-3-fluoropiperidin-4-amine
CID 166113474
2-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-1,2,5-thiadiazepane 1,1-dioxide
CID 115100852
ethane;3-ethyl-N-(2-ethylpentyl)-3-fluoro-N-methylpentan-1-amine;1-[(1-ethylpiperidin-4-yl)methyl]piperazine
CID 165137910
ethane;1-ethyl-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]piperidine
CID 178154612
1-(2,2-dimethylcyclopropyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103371999
1-[(1-ethylpiperidin-4-yl)methyl]-3-propyl-1,4-diazepane
CID 64949336
1-(2,2-diethyloxan-4-yl)-6-(trifluoromethyl)-1,4-diazepane
CID 103372116

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-[(1-ethylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-1,4-diazepane (CID 103371982) is 1-[(1-ethylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(1-ethylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-[(1-ethylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-1,4-diazepane is CCN1CCC(CN2CCNCC(C(F)(F)F)C2)CC1.
What is the InChIKey of 1-[(1-ethylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-1,4-diazepane?
The InChIKey is GQRBJHYEFJBUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3/c1-2-19-6-3-12(4-7-19)10-20-8-5-18-9-13(11-20)14(15,16)17/h12-13,18H,2-11H2,1H3.
What are the key properties of 1-[(1-ethylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-1,4-diazepane?
1-[(1-ethylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-1,4-diazepane has a molecular weight of 293.38 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 103371982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).