2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dinaphthalen-1-ylguanidine

C28H19F4N3 — CID 67680008

IUPAC2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dinaphthalen-1-ylguanidine
SMILESN/C(=N\c1ccc(F)c(C(F)(F)F)c1)N(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C28H19F4N3/c29-24-16-15-20(17-23(24)28(30,31)32)34-27(33)35(25-13-5-9-18-7-1-3-11-21(18)25)26-14-6-10-19-8-2-4-12-22(19)26/h1-17H,(H2,33,34)
InChIKeyBINKFBRFXNZYQT-UHFFFAOYSA-N
MW473.47 g/mol
LogP7.94
Rot. Bonds3

About 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dinaphthalen-1-ylguanidine

2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dinaphthalen-1-ylguanidine (PubChem CID 67680008) has the molecular formula C28H19F4N3 and a molecular weight of 473.47 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dinaphthalen-1-ylguanidine.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dinaphthalen-1-ylguanidine
PubChem CID67680008
Molecular FormulaC28H19F4N3
Molecular Weight473.47 g/mol
Exact Mass473.15
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dinaphthalen-1-ylguanidine
SMILESN/C(=N\c1ccc(F)c(C(F)(F)F)c1)N(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C28H19F4N3/c29-24-16-15-20(17-23(24)28(30,31)32)34-27(33)35(25-13-5-9-18-7-1-3-11-21(18)25)26-14-6-10-19-8-2-4-12-22(19)26/h1-17H,(H2,33,34)
InChIKeyBINKFBRFXNZYQT-UHFFFAOYSA-N
XLogP7.94
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.47
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-fluoro-3-(trifluoromethyl)phenyl]-1,1-dinaphthalen-1-ylguanidine?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dinaphthalen-1-ylguanidine (CID 67680008) is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dinaphthalen-1-ylguanidine.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dinaphthalen-1-ylguanidine?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dinaphthalen-1-ylguanidine is N/C(=N\c1ccc(F)c(C(F)(F)F)c1)N(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dinaphthalen-1-ylguanidine?
The InChIKey is BINKFBRFXNZYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F4N3/c29-24-16-15-20(17-23(24)28(30,31)32)34-27(33)35(25-13-5-9-18-7-1-3-11-21(18)25)26-14-6-10-19-8-2-4-12-22(19)26/h1-17H,(H2,33,34).
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dinaphthalen-1-ylguanidine?
2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dinaphthalen-1-ylguanidine has a molecular weight of 473.47 g/mol, XLogP of 7.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dinaphthalen-1-ylguanidine is sourced from PubChem (CID 67680008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).