2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine

C11H14F3N3O — CID 142687187

IUPAC2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine
SMILESNC(N)=Nc1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)6-1-7-18-9-4-2-8(3-5-9)17-10(15)16/h2-5H,1,6-7H2,(H4,15,16,17)
InChIKeyWVEJCXIKPNZRHS-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.31
Rot. Bonds5

About 2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine

2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine (PubChem CID 142687187) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine
PubChem CID142687187
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine
SMILESNC(N)=Nc1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)6-1-7-18-9-4-2-8(3-5-9)17-10(15)16/h2-5H,1,6-7H2,(H4,15,16,17)
InChIKeyWVEJCXIKPNZRHS-UHFFFAOYSA-N
XLogP2.31
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine?
The IUPAC name of 2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine (CID 142687187) is 2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine.
What is the SMILES notation for 2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine?
The canonical SMILES for 2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine is NC(N)=Nc1ccc(OCCCC(F)(F)F)cc1.
What is the InChIKey of 2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine?
The InChIKey is WVEJCXIKPNZRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c12-11(13,14)6-1-7-18-9-4-2-8(3-5-9)17-10(15)16/h2-5H,1,6-7H2,(H4,15,16,17).
What are the key properties of 2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine?
2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine has a molecular weight of 261.25 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine is sourced from PubChem (CID 142687187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).