2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

C11H15BrF3N3S — CID 109472011

IUPAC2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Br)s1)NCCC(F)(F)F
InChIInChI=1S/C11H15BrF3N3S/c1-2-16-10(17-6-5-11(13,14)15)18-7-8-3-4-9(12)19-8/h3-4H,2,5-7H2,1H3,(H2,16,17,18)
InChIKeyHJMRLGIYJOOBQD-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.52
Rot. Bonds5

About 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472011) has the molecular formula C11H15BrF3N3S and a molecular weight of 358.23 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472011
Molecular FormulaC11H15BrF3N3S
Molecular Weight358.23 g/mol
Exact Mass357.01
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Br)s1)NCCC(F)(F)F
InChIInChI=1S/C11H15BrF3N3S/c1-2-16-10(17-6-5-11(13,14)15)18-7-8-3-4-9(12)19-8/h3-4H,2,5-7H2,1H3,(H2,16,17,18)
InChIKeyHJMRLGIYJOOBQD-UHFFFAOYSA-N
XLogP3.52
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109472011) is 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\Cc1ccc(Br)s1)NCCC(F)(F)F.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is HJMRLGIYJOOBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF3N3S/c1-2-16-10(17-6-5-11(13,14)15)18-7-8-3-4-9(12)19-8/h3-4H,2,5-7H2,1H3,(H2,16,17,18).
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 358.23 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).