N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C14H20BrF3N4S — CID 109377511

IUPACN-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(Br)s1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H20BrF3N4S/c1-10(14(16,17)18)21-5-7-22(8-6-21)13(19-2)20-9-11-3-4-12(15)23-11/h3-4,10H,5-9H2,1-2H3,(H,19,20)
InChIKeyUBSRUWWNSGAKFD-UHFFFAOYSA-N
MW413.31 g/mol
LogP3.15
Rot. Bonds3

About N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377511) has the molecular formula C14H20BrF3N4S and a molecular weight of 413.31 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377511
Molecular FormulaC14H20BrF3N4S
Molecular Weight413.31 g/mol
Exact Mass412.05
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(Br)s1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H20BrF3N4S/c1-10(14(16,17)18)21-5-7-22(8-6-21)13(19-2)20-9-11-3-4-12(15)23-11/h3-4,10H,5-9H2,1-2H3,(H,19,20)
InChIKeyUBSRUWWNSGAKFD-UHFFFAOYSA-N
XLogP3.15
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377511) is N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCc1ccc(Br)s1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is UBSRUWWNSGAKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF3N4S/c1-10(14(16,17)18)21-5-7-22(8-6-21)13(19-2)20-9-11-3-4-12(15)23-11/h3-4,10H,5-9H2,1-2H3,(H,19,20).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 413.31 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).