1-amino-2-[2-chloro-6-(trifluoromethyl)phenyl]guanidine

C8H8ClF3N4 — CID 116510402

IUPAC1-amino-2-[2-chloro-6-(trifluoromethyl)phenyl]guanidine
SMILESNN/C(N)=N/c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C8H8ClF3N4/c9-5-3-1-2-4(8(10,11)12)6(5)15-7(13)16-14/h1-3H,14H2,(H3,13,15,16)
InChIKeyUIUPRCQCMIGCDH-UHFFFAOYSA-N
MW252.63 g/mol
LogP1.77
Rot. Bonds1

About 1-amino-2-[2-chloro-6-(trifluoromethyl)phenyl]guanidine

1-amino-2-[2-chloro-6-(trifluoromethyl)phenyl]guanidine (PubChem CID 116510402) has the molecular formula C8H8ClF3N4 and a molecular weight of 252.63 g/mol. Its IUPAC name is 1-amino-2-[2-chloro-6-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-amino-2-[2-chloro-6-(trifluoromethyl)phenyl]guanidine
PubChem CID116510402
Molecular FormulaC8H8ClF3N4
Molecular Weight252.63 g/mol
Exact Mass252.04
IUPAC Name1-amino-2-[2-chloro-6-(trifluoromethyl)phenyl]guanidine
SMILESNN/C(N)=N/c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C8H8ClF3N4/c9-5-3-1-2-4(8(10,11)12)6(5)15-7(13)16-14/h1-3H,14H2,(H3,13,15,16)
InChIKeyUIUPRCQCMIGCDH-UHFFFAOYSA-N
XLogP1.77
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.63
LogP ≤ 51.77
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-[2-chloro-6-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-amino-2-[2-chloro-6-(trifluoromethyl)phenyl]guanidine (CID 116510402) is 1-amino-2-[2-chloro-6-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-amino-2-[2-chloro-6-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-amino-2-[2-chloro-6-(trifluoromethyl)phenyl]guanidine is NN/C(N)=N/c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 1-amino-2-[2-chloro-6-(trifluoromethyl)phenyl]guanidine?
The InChIKey is UIUPRCQCMIGCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N4/c9-5-3-1-2-4(8(10,11)12)6(5)15-7(13)16-14/h1-3H,14H2,(H3,13,15,16).
What are the key properties of 1-amino-2-[2-chloro-6-(trifluoromethyl)phenyl]guanidine?
1-amino-2-[2-chloro-6-(trifluoromethyl)phenyl]guanidine has a molecular weight of 252.63 g/mol, XLogP of 1.77, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[2-chloro-6-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 116510402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).