1-amino-3-phenyl-2-[1-(trifluoromethyl)cyclopropyl]guanidine

C11H13F3N4 — CID 106218855

IUPAC1-amino-3-phenyl-2-[1-(trifluoromethyl)cyclopropyl]guanidine
SMILESNN/C(=N\C1(C(F)(F)F)CC1)Nc1ccccc1
InChIInChI=1S/C11H13F3N4/c12-11(13,14)10(6-7-10)17-9(18-15)16-8-4-2-1-3-5-8/h1-5H,6-7,15H2,(H2,16,17,18)
InChIKeyCWRQYJDHPBTDOL-UHFFFAOYSA-N
MW258.25 g/mol
LogP2.01
Rot. Bonds2

About 1-amino-3-phenyl-2-[1-(trifluoromethyl)cyclopropyl]guanidine

1-amino-3-phenyl-2-[1-(trifluoromethyl)cyclopropyl]guanidine (PubChem CID 106218855) has the molecular formula C11H13F3N4 and a molecular weight of 258.25 g/mol. Its IUPAC name is 1-amino-3-phenyl-2-[1-(trifluoromethyl)cyclopropyl]guanidine.

Molecular Properties

Compound Name1-amino-3-phenyl-2-[1-(trifluoromethyl)cyclopropyl]guanidine
PubChem CID106218855
Molecular FormulaC11H13F3N4
Molecular Weight258.25 g/mol
Exact Mass258.11
IUPAC Name1-amino-3-phenyl-2-[1-(trifluoromethyl)cyclopropyl]guanidine
SMILESNN/C(=N\C1(C(F)(F)F)CC1)Nc1ccccc1
InChIInChI=1S/C11H13F3N4/c12-11(13,14)10(6-7-10)17-9(18-15)16-8-4-2-1-3-5-8/h1-5H,6-7,15H2,(H2,16,17,18)
InChIKeyCWRQYJDHPBTDOL-UHFFFAOYSA-N
XLogP2.01
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 52.01
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-phenyl-2-[1-(trifluoromethyl)cyclopropyl]guanidine?
The IUPAC name of 1-amino-3-phenyl-2-[1-(trifluoromethyl)cyclopropyl]guanidine (CID 106218855) is 1-amino-3-phenyl-2-[1-(trifluoromethyl)cyclopropyl]guanidine.
What is the SMILES notation for 1-amino-3-phenyl-2-[1-(trifluoromethyl)cyclopropyl]guanidine?
The canonical SMILES for 1-amino-3-phenyl-2-[1-(trifluoromethyl)cyclopropyl]guanidine is NN/C(=N\C1(C(F)(F)F)CC1)Nc1ccccc1.
What is the InChIKey of 1-amino-3-phenyl-2-[1-(trifluoromethyl)cyclopropyl]guanidine?
The InChIKey is CWRQYJDHPBTDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4/c12-11(13,14)10(6-7-10)17-9(18-15)16-8-4-2-1-3-5-8/h1-5H,6-7,15H2,(H2,16,17,18).
What are the key properties of 1-amino-3-phenyl-2-[1-(trifluoromethyl)cyclopropyl]guanidine?
1-amino-3-phenyl-2-[1-(trifluoromethyl)cyclopropyl]guanidine has a molecular weight of 258.25 g/mol, XLogP of 2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-phenyl-2-[1-(trifluoromethyl)cyclopropyl]guanidine is sourced from PubChem (CID 106218855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).