[2-(aminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone;hydrochloride

C13H22ClF3N2O — CID 119632879

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O.ClH/c14-13(15,16)10-4-1-3-9(7-10)12(19)18-6-2-5-11(18)8-17;/h9-11H,1-8,17H2;1H
InChIKeyPFMBRUQGOFTDDO-UHFFFAOYSA-N
MW314.78 g/mol
LogP2.73
Rot. Bonds2

About [2-(aminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone;hydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone;hydrochloride (PubChem CID 119632879) has the molecular formula C13H22ClF3N2O and a molecular weight of 314.78 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone;hydrochloride
PubChem CID119632879
Molecular FormulaC13H22ClF3N2O
Molecular Weight314.78 g/mol
Exact Mass314.14
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O.ClH/c14-13(15,16)10-4-1-3-9(7-10)12(19)18-6-2-5-11(18)8-17;/h9-11H,1-8,17H2;1H
InChIKeyPFMBRUQGOFTDDO-UHFFFAOYSA-N
XLogP2.73
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-cyclohexylmethanone;hydrochloride
CID 119261191
[2-(aminomethyl)pyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone;hydrochloride
CID 119634302
(2-pyridin-4-ylpyrrolidin-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
CID 87002556
[2-(aminomethyl)pyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride
CID 119633284
[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone
CID 100843589
cis-(1R,3S)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 90020228
cis-(1S,3R)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 130860648
(4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
CID 102557378
[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone
CID 124504890
[2-(aminomethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone
CID 114226481
[3-(1-aminoethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 115969513
[2-(aminomethyl)piperidin-1-yl]-cyclopent-3-en-1-ylmethanone
CID 64767287

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone;hydrochloride (CID 119632879) is [2-(aminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone;hydrochloride is Cl.NCC1CCCN1C(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone;hydrochloride?
The InChIKey is PFMBRUQGOFTDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O.ClH/c14-13(15,16)10-4-1-3-9(7-10)12(19)18-6-2-5-11(18)8-17;/h9-11H,1-8,17H2;1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone;hydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone;hydrochloride has a molecular weight of 314.78 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone;hydrochloride is sourced from PubChem (CID 119632879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).