2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride

C11H17ClF6N2O — CID 119329695

IUPAC2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride
SMILESCCCC(N)C(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1.Cl
InChIInChI=1S/C11H16F6N2O.ClH/c1-2-3-7(18)8(20)19-5-4-9(6-19,10(12,13)14)11(15,16)17;/h7H,2-6,18H2,1H3;1H
InChIKeyQZOAFJWNZXTNMZ-UHFFFAOYSA-N
MW342.71 g/mol
LogP2.88
Rot. Bonds3

About 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride

2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride (PubChem CID 119329695) has the molecular formula C11H17ClF6N2O and a molecular weight of 342.71 g/mol. Its IUPAC name is 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride
PubChem CID119329695
Molecular FormulaC11H17ClF6N2O
Molecular Weight342.71 g/mol
Exact Mass342.09
IUPAC Name2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride
SMILESCCCC(N)C(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1.Cl
InChIInChI=1S/C11H16F6N2O.ClH/c1-2-3-7(18)8(20)19-5-4-9(6-19,10(12,13)14)11(15,16)17;/h7H,2-6,18H2,1H3;1H
InChIKeyQZOAFJWNZXTNMZ-UHFFFAOYSA-N
XLogP2.88
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.71
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 124595801
2-amino-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pentan-1-one
CID 112737767
2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 119794424
(2R)-2-amino-1-(2,2-dimethylthiomorpholin-4-yl)pentan-1-one
CID 103797336
1-(2-aminopentanoyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318225
2-amino-1-(azocan-1-yl)pentan-1-one;hydrochloride
CID 119264220
(2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one
CID 107571032
2-amino-1-(3,3,4-trimethylpiperazin-1-yl)pentan-1-one
CID 63634228
2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120794119
(2R)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one
CID 107570937
2-amino-1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)pentan-1-one
CID 86784353
(2R)-2-amino-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 112737765

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride (CID 119329695) is 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride is CCCC(N)C(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1.Cl.
What is the InChIKey of 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride?
The InChIKey is QZOAFJWNZXTNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6N2O.ClH/c1-2-3-7(18)8(20)19-5-4-9(6-19,10(12,13)14)11(15,16)17;/h7H,2-6,18H2,1H3;1H.
What are the key properties of 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride?
2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride has a molecular weight of 342.71 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride is sourced from PubChem (CID 119329695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).