2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine

C8H7F3N4O2 — CID 57142746

IUPAC2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine
SMILESNC(N)=Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C8H7F3N4O2/c9-8(10,11)5-3-4(15(16)17)1-2-6(5)14-7(12)13/h1-3H,(H4,12,13,14)
InChIKeyBNSCBCQOIVTZMZ-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.52
Rot. Bonds2

About 2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine

2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine (PubChem CID 57142746) has the molecular formula C8H7F3N4O2 and a molecular weight of 248.16 g/mol. Its IUPAC name is 2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine
PubChem CID57142746
Molecular FormulaC8H7F3N4O2
Molecular Weight248.16 g/mol
Exact Mass248.05
IUPAC Name2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine
SMILESNC(N)=Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C8H7F3N4O2/c9-8(10,11)5-3-4(15(16)17)1-2-6(5)14-7(12)13/h1-3H,(H4,12,13,14)
InChIKeyBNSCBCQOIVTZMZ-UHFFFAOYSA-N
XLogP1.52
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxy-4-nitrophenyl)guanidine
CID 174617982
2-(2-methyl-5-nitrophenyl)guanidine
CID 11528992
ethane;2-(2-methyl-5-nitrophenyl)guanidine
CID 166467852
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 54935573
2-[4-nitro-2-(trifluoromethyl)anilino]propanamide
CID 54935716
2-(3-nitrophenyl)guanidine
CID 15667866
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene
CID 174686431
2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan
CID 10551341
5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol
CID 22678055
1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 55161824

Frequently Asked Questions

What is the IUPAC name of 2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine (CID 57142746) is 2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine is NC(N)=Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine?
The InChIKey is BNSCBCQOIVTZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4O2/c9-8(10,11)5-3-4(15(16)17)1-2-6(5)14-7(12)13/h1-3H,(H4,12,13,14).
What are the key properties of 2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine?
2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine has a molecular weight of 248.16 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 57142746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).