3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride

C15H20ClF3N4O3 — CID 119684234

IUPAC3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C15H19F3N4O3.ClH/c1-10(19)8-14(23)21-6-4-20(5-7-21)12-3-2-11(15(16,17)18)9-13(12)22(24)25;/h2-3,9-10H,4-8,19H2,1H3;1H
InChIKeySAJPEFLVNVHUAZ-UHFFFAOYSA-N
MW396.80 g/mol
LogP2.42
Rot. Bonds4

About 3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride

3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride (PubChem CID 119684234) has the molecular formula C15H20ClF3N4O3 and a molecular weight of 396.80 g/mol. Its IUPAC name is 3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride
PubChem CID119684234
Molecular FormulaC15H20ClF3N4O3
Molecular Weight396.80 g/mol
Exact Mass396.12
IUPAC Name3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C15H19F3N4O3.ClH/c1-10(19)8-14(23)21-6-4-20(5-7-21)12-3-2-11(15(16,17)18)9-13(12)22(24)25;/h2-3,9-10H,4-8,19H2,1H3;1H
InChIKeySAJPEFLVNVHUAZ-UHFFFAOYSA-N
XLogP2.42
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
2-cyclopentyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 78772548
4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide
CID 56538301
N-(6-methylheptan-2-yl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42954158
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78788164
(4-aminophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119684221
2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide
CID 32745382
2-(2-methoxyphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 30731868
2-(4-ethylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 22780683
1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 30885511
1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55364600

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride (CID 119684234) is 3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride is CC(N)CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.Cl.
What is the InChIKey of 3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride?
The InChIKey is SAJPEFLVNVHUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O3.ClH/c1-10(19)8-14(23)21-6-4-20(5-7-21)12-3-2-11(15(16,17)18)9-13(12)22(24)25;/h2-3,9-10H,4-8,19H2,1H3;1H.
What are the key properties of 3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride?
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride has a molecular weight of 396.80 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119684234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).