2-[7-(diaminomethylideneamino)-1-[3-(trifluoromethyl)phenyl]heptan-2-yl]guanidine

C16H25F3N6 — CID 163735180

IUPAC2-[7-(diaminomethylideneamino)-1-[3-(trifluoromethyl)phenyl]heptan-2-yl]guanidine
SMILESNC(N)=NCCCCCC(Cc1cccc(C(F)(F)F)c1)N=C(N)N
InChIInChI=1S/C16H25F3N6/c17-16(18,19)12-6-4-5-11(9-12)10-13(25-15(22)23)7-2-1-3-8-24-14(20)21/h4-6,9,13H,1-3,7-8,10H2,(H4,20,21,24)(H4,22,23,25)
InChIKeyLCZBYAZHJQAAJC-UHFFFAOYSA-N
MW358.41 g/mol
LogP1.72
Rot. Bonds9

About 2-[7-(diaminomethylideneamino)-1-[3-(trifluoromethyl)phenyl]heptan-2-yl]guanidine

2-[7-(diaminomethylideneamino)-1-[3-(trifluoromethyl)phenyl]heptan-2-yl]guanidine (PubChem CID 163735180) has the molecular formula C16H25F3N6 and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-[7-(diaminomethylideneamino)-1-[3-(trifluoromethyl)phenyl]heptan-2-yl]guanidine.

Molecular Properties

Compound Name2-[7-(diaminomethylideneamino)-1-[3-(trifluoromethyl)phenyl]heptan-2-yl]guanidine
PubChem CID163735180
Molecular FormulaC16H25F3N6
Molecular Weight358.41 g/mol
Exact Mass358.21
IUPAC Name2-[7-(diaminomethylideneamino)-1-[3-(trifluoromethyl)phenyl]heptan-2-yl]guanidine
SMILESNC(N)=NCCCCCC(Cc1cccc(C(F)(F)F)c1)N=C(N)N
InChIInChI=1S/C16H25F3N6/c17-16(18,19)12-6-4-5-11(9-12)10-13(25-15(22)23)7-2-1-3-8-24-14(20)21/h4-6,9,13H,1-3,7-8,10H2,(H4,20,21,24)(H4,22,23,25)
InChIKeyLCZBYAZHJQAAJC-UHFFFAOYSA-N
XLogP1.72
TPSA128.80 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 51.72
H-Bond Donors ≤ 54
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-[7-(diaminomethylideneamino)-1-[3-(trifluoromethyl)phenyl]heptan-2-yl]guanidine?
The IUPAC name of 2-[7-(diaminomethylideneamino)-1-[3-(trifluoromethyl)phenyl]heptan-2-yl]guanidine (CID 163735180) is 2-[7-(diaminomethylideneamino)-1-[3-(trifluoromethyl)phenyl]heptan-2-yl]guanidine.
What is the SMILES notation for 2-[7-(diaminomethylideneamino)-1-[3-(trifluoromethyl)phenyl]heptan-2-yl]guanidine?
The canonical SMILES for 2-[7-(diaminomethylideneamino)-1-[3-(trifluoromethyl)phenyl]heptan-2-yl]guanidine is NC(N)=NCCCCCC(Cc1cccc(C(F)(F)F)c1)N=C(N)N.
What is the InChIKey of 2-[7-(diaminomethylideneamino)-1-[3-(trifluoromethyl)phenyl]heptan-2-yl]guanidine?
The InChIKey is LCZBYAZHJQAAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N6/c17-16(18,19)12-6-4-5-11(9-12)10-13(25-15(22)23)7-2-1-3-8-24-14(20)21/h4-6,9,13H,1-3,7-8,10H2,(H4,20,21,24)(H4,22,23,25).
What are the key properties of 2-[7-(diaminomethylideneamino)-1-[3-(trifluoromethyl)phenyl]heptan-2-yl]guanidine?
2-[7-(diaminomethylideneamino)-1-[3-(trifluoromethyl)phenyl]heptan-2-yl]guanidine has a molecular weight of 358.41 g/mol, XLogP of 1.72, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(diaminomethylideneamino)-1-[3-(trifluoromethyl)phenyl]heptan-2-yl]guanidine is sourced from PubChem (CID 163735180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).