2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride

C13H19ClF6N2O2 — CID 120794119

IUPAC2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
SMILESCl.NC(C(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1)C1CCOCC1
InChIInChI=1S/C13H18F6N2O2.ClH/c14-12(15,16)11(13(17,18)19)3-4-21(7-11)10(22)9(20)8-1-5-23-6-2-8;/h8-9H,1-7,20H2;1H
InChIKeyBMQHLQAMKJXRKN-UHFFFAOYSA-N
MW384.75 g/mol
LogP2.51
Rot. Bonds2

About 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride

2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride (PubChem CID 120794119) has the molecular formula C13H19ClF6N2O2 and a molecular weight of 384.75 g/mol. Its IUPAC name is 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
PubChem CID120794119
Molecular FormulaC13H19ClF6N2O2
Molecular Weight384.75 g/mol
Exact Mass384.10
IUPAC Name2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
SMILESCl.NC(C(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1)C1CCOCC1
InChIInChI=1S/C13H18F6N2O2.ClH/c14-12(15,16)11(13(17,18)19)3-4-21(7-11)10(22)9(20)8-1-5-23-6-2-8;/h8-9H,1-7,20H2;1H
InChIKeyBMQHLQAMKJXRKN-UHFFFAOYSA-N
XLogP2.51
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.75
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120793643
2-amino-1-(3,3-diethylpyrrolidin-1-yl)-2-(oxan-4-yl)ethanone;hydrochloride
CID 120792953
2-amino-1-(3,3-dimethylpiperidin-1-yl)-2-(oxan-4-yl)ethanone
CID 120788464
2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-2-(oxan-4-yl)ethanone
CID 120791664
2-amino-1-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)-2-(oxan-4-yl)ethanone
CID 120796476
2-amino-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(oxan-4-yl)ethanone
CID 120795298
2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride
CID 119329695
2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 119794424
(2R)-2-amino-2-cyclopropyl-1-(3,3-dimethylpyrrolidin-1-yl)ethanone;ethane
CID 144942279
2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120796792
2-amino-2-cyclopentyl-1-morpholin-4-ylethanone
CID 54288734
2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 120801009

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The IUPAC name of 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride (CID 120794119) is 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride is Cl.NC(C(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1)C1CCOCC1.
What is the InChIKey of 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The InChIKey is BMQHLQAMKJXRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6N2O2.ClH/c14-12(15,16)11(13(17,18)19)3-4-21(7-11)10(22)9(20)8-1-5-23-6-2-8;/h8-9H,1-7,20H2;1H.
What are the key properties of 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride has a molecular weight of 384.75 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 120794119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).