1-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine

C13H16ClF3N4 — CID 116701068

IUPAC1-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine
SMILESNN/C(=N\C1CCCC1)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H16ClF3N4/c14-9-5-8(13(15,16)17)6-11(7-9)20-12(21-18)19-10-3-1-2-4-10/h5-7,10H,1-4,18H2,(H2,19,20,21)
InChIKeyDAYSHAITGXQVLO-UHFFFAOYSA-N
MW320.75 g/mol
LogP3.53
Rot. Bonds2

About 1-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine

1-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine (PubChem CID 116701068) has the molecular formula C13H16ClF3N4 and a molecular weight of 320.75 g/mol. Its IUPAC name is 1-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine.

Molecular Properties

Compound Name1-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine
PubChem CID116701068
Molecular FormulaC13H16ClF3N4
Molecular Weight320.75 g/mol
Exact Mass320.10
IUPAC Name1-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine
SMILESNN/C(=N\C1CCCC1)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H16ClF3N4/c14-9-5-8(13(15,16)17)6-11(7-9)20-12(21-18)19-10-3-1-2-4-10/h5-7,10H,1-4,18H2,(H2,19,20,21)
InChIKeyDAYSHAITGXQVLO-UHFFFAOYSA-N
XLogP3.53
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine?
The IUPAC name of 1-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine (CID 116701068) is 1-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine.
What is the SMILES notation for 1-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine?
The canonical SMILES for 1-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine is NN/C(=N\C1CCCC1)Nc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 1-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine?
The InChIKey is DAYSHAITGXQVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N4/c14-9-5-8(13(15,16)17)6-11(7-9)20-12(21-18)19-10-3-1-2-4-10/h5-7,10H,1-4,18H2,(H2,19,20,21).
What are the key properties of 1-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine?
1-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine has a molecular weight of 320.75 g/mol, XLogP of 3.53, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine is sourced from PubChem (CID 116701068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).