1,4-diazepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride

C13H22ClF3N2O — CID 119417244

IUPAC1,4-diazepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride
SMILESCl.O=C(C1CCCCC1C(F)(F)F)N1CCCNCC1
InChIInChI=1S/C13H21F3N2O.ClH/c14-13(15,16)11-5-2-1-4-10(11)12(19)18-8-3-6-17-7-9-18;/h10-11,17H,1-9H2;1H
InChIKeySCZRGPRIDFRWPK-UHFFFAOYSA-N
MW314.78 g/mol
LogP2.60
Rot. Bonds1

About 1,4-diazepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride

1,4-diazepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride (PubChem CID 119417244) has the molecular formula C13H22ClF3N2O and a molecular weight of 314.78 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride
PubChem CID119417244
Molecular FormulaC13H22ClF3N2O
Molecular Weight314.78 g/mol
Exact Mass314.14
IUPAC Name1,4-diazepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride
SMILESCl.O=C(C1CCCCC1C(F)(F)F)N1CCCNCC1
InChIInChI=1S/C13H21F3N2O.ClH/c14-13(15,16)11-5-2-1-4-10(11)12(19)18-8-3-6-17-7-9-18;/h10-11,17H,1-9H2;1H
InChIKeySCZRGPRIDFRWPK-UHFFFAOYSA-N
XLogP2.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

piperazin-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride
CID 119402656
azepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone
CID 115583695
1-[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]piperidine-4-carboxylic acid
CID 97323784
1-[2-(trifluoromethyl)cyclohexanecarbonyl]piperidin-4-one
CID 113343194
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 103857587
1-pyrrolidin-1-yl-2-[1-[2-(trifluoromethyl)cyclohexanecarbonyl]piperidin-4-yl]ethanone
CID 71893538
1-[1-[(1S,2S)-2-(trifluoromethyl)cyclohexanecarbonyl]piperidin-4-yl]imidazolidin-2-one
CID 94628072
cis-(1R,2S)-2-(piperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 42427085
3-(1,4-diazepane-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one;hydrochloride
CID 119417957
cyclopropyl(1,4-diazepan-1-yl)methanone
CID 16775568
[4-(2-hydroxycyclopentyl)piperazin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 71932492
1,4-diazepan-1-yl-[(2R,5S)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanone
CID 159273251

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride (CID 119417244) is 1,4-diazepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride is Cl.O=C(C1CCCCC1C(F)(F)F)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride?
The InChIKey is SCZRGPRIDFRWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O.ClH/c14-13(15,16)11-5-2-1-4-10(11)12(19)18-8-3-6-17-7-9-18;/h10-11,17H,1-9H2;1H.
What are the key properties of 1,4-diazepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride?
1,4-diazepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride has a molecular weight of 314.78 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride is sourced from PubChem (CID 119417244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).