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

C12H19ClF6N2O — CID 119794424

IUPAC2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-methylpentan-1-one;hydrochloride
SMILESCCC(C)C(N)C(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1.Cl
InChIInChI=1S/C12H18F6N2O.ClH/c1-3-7(2)8(19)9(21)20-5-4-10(6-20,11(13,14)15)12(16,17)18;/h7-8H,3-6,19H2,1-2H3;1H
InChIKeyWOHQAZXNVUTZHI-UHFFFAOYSA-N
MW356.74 g/mol
LogP3.12
Rot. Bonds3

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

2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-methylpentan-1-one;hydrochloride (PubChem CID 119794424) has the molecular formula C12H19ClF6N2O and a molecular weight of 356.74 g/mol. Its IUPAC name is 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-methylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-methylpentan-1-one;hydrochloride
PubChem CID119794424
Molecular FormulaC12H19ClF6N2O
Molecular Weight356.74 g/mol
Exact Mass356.11
IUPAC Name2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-methylpentan-1-one;hydrochloride
SMILESCCC(C)C(N)C(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1.Cl
InChIInChI=1S/C12H18F6N2O.ClH/c1-3-7(2)8(19)9(21)20-5-4-10(6-20,11(13,14)15)12(16,17)18;/h7-8H,3-6,19H2,1-2H3;1H
InChIKeyWOHQAZXNVUTZHI-UHFFFAOYSA-N
XLogP3.12
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.74
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride
CID 119329695
2-amino-1-(2-azaspiro[5.5]undecan-2-yl)-3-methylpentan-1-one;hydrochloride
CID 119784774
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
(2S,3S)-2-amino-1-(4-ethyl-4-methylpiperidin-1-yl)-3-methylpentan-1-one
CID 63160102
(2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 124595801
2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-3-methylpentan-1-one
CID 62931087
2-amino-3-methyl-1-(1-thia-4-azaspiro[5.5]undecan-4-yl)pentan-1-one
CID 119807658
1-[(2S)-2-amino-3-methylpentanoyl]-3-ethylpiperidine-3-carboxylic acid
CID 55164336
(2S)-2-amino-1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-methylpentan-1-one
CID 107219570
2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 119333395
2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120794119
8-(2-amino-3-methylpentanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 60963359

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-methylpentan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-methylpentan-1-one;hydrochloride (CID 119794424) is 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-methylpentan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-methylpentan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-methylpentan-1-one;hydrochloride is CCC(C)C(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]-3-methylpentan-1-one;hydrochloride?
The InChIKey is WOHQAZXNVUTZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6N2O.ClH/c1-3-7(2)8(19)9(21)20-5-4-10(6-20,11(13,14)15)12(16,17)18;/h7-8H,3-6,19H2,1-2H3;1H.
What are the key properties of 2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-methylpentan-1-one;hydrochloride?
2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-methylpentan-1-one;hydrochloride has a molecular weight of 356.74 g/mol, XLogP of 3.12, 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]-3-methylpentan-1-one;hydrochloride is sourced from PubChem (CID 119794424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).