2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyanoguanidine

C11H8F6N4 — CID 142011497

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyanoguanidine
SMILESN#CN/C(N)=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F6N4/c12-10(13,14)7-1-6(4-20-9(19)21-5-18)2-8(3-7)11(15,16)17/h1-3H,4H2,(H3,19,20,21)
InChIKeySGSSFCXRNLGNNJ-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.61
Rot. Bonds2

About 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyanoguanidine

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyanoguanidine (PubChem CID 142011497) has the molecular formula C11H8F6N4 and a molecular weight of 310.20 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyanoguanidine.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyanoguanidine
PubChem CID142011497
Molecular FormulaC11H8F6N4
Molecular Weight310.20 g/mol
Exact Mass310.07
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyanoguanidine
SMILESN#CN/C(N)=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F6N4/c12-10(13,14)7-1-6(4-20-9(19)21-5-18)2-8(3-7)11(15,16)17/h1-3H,4H2,(H3,19,20,21)
InChIKeySGSSFCXRNLGNNJ-UHFFFAOYSA-N
XLogP2.61
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine
CID 143574021
1-cyano-2-[(4-methoxyphenyl)methyl]guanidine
CID 71332508
1-cyclopropyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 122082212
1-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 120602794
1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 62363272
1-cyano-2-[2-(4-fluorophenyl)ethyl]guanidine
CID 142011632
1-(3,4-dimethylphenyl)-2-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120913413
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700
2-[3,5-bis(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 87486222
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide
CID 87974393
1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026726
1-[4-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026709

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyanoguanidine?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyanoguanidine (CID 142011497) is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyanoguanidine.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyanoguanidine?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyanoguanidine is N#CN/C(N)=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyanoguanidine?
The InChIKey is SGSSFCXRNLGNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6N4/c12-10(13,14)7-1-6(4-20-9(19)21-5-18)2-8(3-7)11(15,16)17/h1-3H,4H2,(H3,19,20,21).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyanoguanidine?
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyanoguanidine has a molecular weight of 310.20 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyanoguanidine is sourced from PubChem (CID 142011497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).