(2S)-2-amino-3,3-dimethyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one

C13H23F4N3O — CID 119887954

IUPAC(2S)-2-amino-3,3-dimethyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(CC(F)(F)C(F)F)CC1
InChIInChI=1S/C13H23F4N3O/c1-12(2,3)9(18)10(21)20-6-4-19(5-7-20)8-13(16,17)11(14)15/h9,11H,4-8,18H2,1-3H3/t9-/m1/s1
InChIKeyDNZMPTMIZTVAFD-SECBINFHSA-N
MW313.34 g/mol
LogP1.40
Rot. Bonds4

About (2S)-2-amino-3,3-dimethyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one

(2S)-2-amino-3,3-dimethyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one (PubChem CID 119887954) has the molecular formula C13H23F4N3O and a molecular weight of 313.34 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one
PubChem CID119887954
Molecular FormulaC13H23F4N3O
Molecular Weight313.34 g/mol
Exact Mass313.18
IUPAC Name(2S)-2-amino-3,3-dimethyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(CC(F)(F)C(F)F)CC1
InChIInChI=1S/C13H23F4N3O/c1-12(2,3)9(18)10(21)20-6-4-19(5-7-20)8-13(16,17)11(14)15/h9,11H,4-8,18H2,1-3H3/t9-/m1/s1
InChIKeyDNZMPTMIZTVAFD-SECBINFHSA-N
XLogP1.40
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-methyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119887927
2-[4-[(2R)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]acetic acid
CID 113353402
4-amino-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one
CID 119887986
3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid
CID 61160075
(2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
CID 113353381
2-[4-(2-amino-3,3-dimethylbutanoyl)piperazin-1-yl]-N-methylacetamide
CID 76895214
2-[4-[(2R)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 103929106
2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 76895179
2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 61260522
(2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119752100
2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]acetic acid
CID 119135540
2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 77073242

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one (CID 119887954) is (2S)-2-amino-3,3-dimethyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one is CC(C)(C)[C@H](N)C(=O)N1CCN(CC(F)(F)C(F)F)CC1.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one?
The InChIKey is DNZMPTMIZTVAFD-SECBINFHSA-N. The full InChI is InChI=1S/C13H23F4N3O/c1-12(2,3)9(18)10(21)20-6-4-19(5-7-20)8-13(16,17)11(14)15/h9,11H,4-8,18H2,1-3H3/t9-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one?
(2S)-2-amino-3,3-dimethyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one has a molecular weight of 313.34 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 119887954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).