1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propylguanidine

C11H13ClF3N3 — CID 62379615

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propylguanidine
SMILESCCC/N=C(\N)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H13ClF3N3/c1-2-5-17-10(16)18-9-4-3-7(12)6-8(9)11(13,14)15/h3-4,6H,2,5H2,1H3,(H3,16,17,18)
InChIKeyKHTZQWHDFOWCHT-UHFFFAOYSA-N
MW279.69 g/mol
LogP3.50
Rot. Bonds3

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propylguanidine

1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propylguanidine (PubChem CID 62379615) has the molecular formula C11H13ClF3N3 and a molecular weight of 279.69 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propylguanidine.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propylguanidine
PubChem CID62379615
Molecular FormulaC11H13ClF3N3
Molecular Weight279.69 g/mol
Exact Mass279.08
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propylguanidine
SMILESCCC/N=C(\N)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H13ClF3N3/c1-2-5-17-10(16)18-9-4-3-7(12)6-8(9)11(13,14)15/h3-4,6H,2,5H2,1H3,(H3,16,17,18)
InChIKeyKHTZQWHDFOWCHT-UHFFFAOYSA-N
XLogP3.50
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 53.50
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-[4-chloro-2-(trifluoromethyl)phenyl]-2-propylguanidine?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propylguanidine (CID 62379615) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propylguanidine.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propylguanidine?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propylguanidine is CCC/N=C(\N)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propylguanidine?
The InChIKey is KHTZQWHDFOWCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3/c1-2-5-17-10(16)18-9-4-3-7(12)6-8(9)11(13,14)15/h3-4,6H,2,5H2,1H3,(H3,16,17,18).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propylguanidine?
1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propylguanidine has a molecular weight of 279.69 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propylguanidine is sourced from PubChem (CID 62379615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).