1-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)guanidine

C16H15BrF3N3 — CID 22120081

IUPAC1-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)guanidine
SMILES[H]/N=C(\N)N(c1cccc(CC)c1)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C16H15BrF3N3/c1-2-10-4-3-5-12(8-10)23(15(21)22)14-9-11(16(18,19)20)6-7-13(14)17/h3-9H,2H2,1H3,(H3,21,22)
InChIKeyRVXJHRBLGHOKER-UHFFFAOYSA-N
MW386.22 g/mol
LogP5.06
Rot. Bonds3

About 1-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)guanidine

1-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)guanidine (PubChem CID 22120081) has the molecular formula C16H15BrF3N3 and a molecular weight of 386.22 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)guanidine.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)guanidine
PubChem CID22120081
Molecular FormulaC16H15BrF3N3
Molecular Weight386.22 g/mol
Exact Mass385.04
IUPAC Name1-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)guanidine
SMILES[H]/N=C(\N)N(c1cccc(CC)c1)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C16H15BrF3N3/c1-2-10-4-3-5-12(8-10)23(15(21)22)14-9-11(16(18,19)20)6-7-13(14)17/h3-9H,2H2,1H3,(H3,21,22)
InChIKeyRVXJHRBLGHOKER-UHFFFAOYSA-N
XLogP5.06
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.22
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 1-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)guanidine?
The IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)guanidine (CID 22120081) is 1-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)guanidine.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)guanidine?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)guanidine is [H]/N=C(\N)N(c1cccc(CC)c1)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)guanidine?
The InChIKey is RVXJHRBLGHOKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N3/c1-2-10-4-3-5-12(8-10)23(15(21)22)14-9-11(16(18,19)20)6-7-13(14)17/h3-9H,2H2,1H3,(H3,21,22).
What are the key properties of 1-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)guanidine?
1-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)guanidine has a molecular weight of 386.22 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)guanidine is sourced from PubChem (CID 22120081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).