1-amino-2-cyclopentyl-3-[2-methyl-5-(trifluoromethyl)phenyl]guanidine

C14H19F3N4 — CID 116515674

IUPAC1-amino-2-cyclopentyl-3-[2-methyl-5-(trifluoromethyl)phenyl]guanidine
SMILESCc1ccc(C(F)(F)F)cc1N/C(=N/C1CCCC1)NN
InChIInChI=1S/C14H19F3N4/c1-9-6-7-10(14(15,16)17)8-12(9)20-13(21-18)19-11-4-2-3-5-11/h6-8,11H,2-5,18H2,1H3,(H2,19,20,21)
InChIKeyNXNYKLFNCDVOSO-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.19
Rot. Bonds2

About 1-amino-2-cyclopentyl-3-[2-methyl-5-(trifluoromethyl)phenyl]guanidine

1-amino-2-cyclopentyl-3-[2-methyl-5-(trifluoromethyl)phenyl]guanidine (PubChem CID 116515674) has the molecular formula C14H19F3N4 and a molecular weight of 300.33 g/mol. Its IUPAC name is 1-amino-2-cyclopentyl-3-[2-methyl-5-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-amino-2-cyclopentyl-3-[2-methyl-5-(trifluoromethyl)phenyl]guanidine
PubChem CID116515674
Molecular FormulaC14H19F3N4
Molecular Weight300.33 g/mol
Exact Mass300.16
IUPAC Name1-amino-2-cyclopentyl-3-[2-methyl-5-(trifluoromethyl)phenyl]guanidine
SMILESCc1ccc(C(F)(F)F)cc1N/C(=N/C1CCCC1)NN
InChIInChI=1S/C14H19F3N4/c1-9-6-7-10(14(15,16)17)8-12(9)20-13(21-18)19-11-4-2-3-5-11/h6-8,11H,2-5,18H2,1H3,(H2,19,20,21)
InChIKeyNXNYKLFNCDVOSO-UHFFFAOYSA-N
XLogP3.19
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.19
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-2-cyclopentyl-3-[2-methyl-5-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-amino-2-cyclopentyl-3-[2-methyl-5-(trifluoromethyl)phenyl]guanidine (CID 116515674) is 1-amino-2-cyclopentyl-3-[2-methyl-5-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-amino-2-cyclopentyl-3-[2-methyl-5-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-amino-2-cyclopentyl-3-[2-methyl-5-(trifluoromethyl)phenyl]guanidine is Cc1ccc(C(F)(F)F)cc1N/C(=N/C1CCCC1)NN.
What is the InChIKey of 1-amino-2-cyclopentyl-3-[2-methyl-5-(trifluoromethyl)phenyl]guanidine?
The InChIKey is NXNYKLFNCDVOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4/c1-9-6-7-10(14(15,16)17)8-12(9)20-13(21-18)19-11-4-2-3-5-11/h6-8,11H,2-5,18H2,1H3,(H2,19,20,21).
What are the key properties of 1-amino-2-cyclopentyl-3-[2-methyl-5-(trifluoromethyl)phenyl]guanidine?
1-amino-2-cyclopentyl-3-[2-methyl-5-(trifluoromethyl)phenyl]guanidine has a molecular weight of 300.33 g/mol, XLogP of 3.19, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-cyclopentyl-3-[2-methyl-5-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 116515674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).