2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one;hydrochloride

C9H15ClF4N2O — CID 22741703

IUPAC2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one;hydrochloride
SMILESCC(C)C(N)C(=O)N1CC(F)(F)C(F)(F)C1.Cl
InChIInChI=1S/C9H14F4N2O.ClH/c1-5(2)6(14)7(16)15-3-8(10,11)9(12,13)4-15;/h5-6H,3-4,14H2,1-2H3;1H
InChIKeyCECOJJYAVDWORE-UHFFFAOYSA-N
MW278.68 g/mol
LogP1.50
Rot. Bonds2

About 2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one;hydrochloride

2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one;hydrochloride (PubChem CID 22741703) has the molecular formula C9H15ClF4N2O and a molecular weight of 278.68 g/mol. Its IUPAC name is 2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one;hydrochloride
PubChem CID22741703
Molecular FormulaC9H15ClF4N2O
Molecular Weight278.68 g/mol
Exact Mass278.08
IUPAC Name2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one;hydrochloride
SMILESCC(C)C(N)C(=O)N1CC(F)(F)C(F)(F)C1.Cl
InChIInChI=1S/C9H14F4N2O.ClH/c1-5(2)6(14)7(16)15-3-8(10,11)9(12,13)4-15;/h5-6H,3-4,14H2,1-2H3;1H
InChIKeyCECOJJYAVDWORE-UHFFFAOYSA-N
XLogP1.50
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.68
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Valine-pyrrolidide
CID 447256
2-Amino-3-methyl-1-(1-pyrrolidinyl)-1-butanone
CID 4470972
2-[2-Oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanamide
CID 22387076
(2S)-2-[(4R)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]butanamide
CID 11275691
2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-N-propylpropanamide
CID 72133199
(2S,3S)-2-Amino-3-methyl-1-(3,3,4,4-tetrafluoro-pyrrolidin-1-yl)-pentan-1-one Hydrochloride
CID 9882539
(2S,3S)-2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-1-one
CID 9882540
2-Amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one
CID 10261972
2-Amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one
CID 10263751
2-Amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one
CID 10443214
2-Amino-4-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-1-one
CID 10467578
(2S,3R)-2-Amino-3-methyl-1-(3,3,4,4-tetrafluoro-pyrrolidin-1-yl)-pentan-1-one
CID 12093788

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one;hydrochloride?
The IUPAC name of 2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one;hydrochloride (CID 22741703) is 2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one;hydrochloride?
The canonical SMILES for 2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one;hydrochloride is CC(C)C(N)C(=O)N1CC(F)(F)C(F)(F)C1.Cl.
What is the InChIKey of 2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one;hydrochloride?
The InChIKey is CECOJJYAVDWORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F4N2O.ClH/c1-5(2)6(14)7(16)15-3-8(10,11)9(12,13)4-15;/h5-6H,3-4,14H2,1-2H3;1H.
What are the key properties of 2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one;hydrochloride?
2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one;hydrochloride has a molecular weight of 278.68 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 22741703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).