1-(diaminomethylidene)-2-[2-(4,5,6-trifluoro-1,8-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]guanidine

C13H15F3N6 — CID 134604113

IUPAC1-(diaminomethylidene)-2-[2-(4,5,6-trifluoro-1,8-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]guanidine
SMILESNC(N)=N/C(N)=N/CCc1c[nH]c2c1C(F)=C(F)C(F)=CC2
InChIInChI=1S/C13H15F3N6/c14-7-1-2-8-9(11(16)10(7)15)6(5-21-8)3-4-20-13(19)22-12(17)18/h1,5,21H,2-4H2,(H6,17,18,19,20,22)
InChIKeyYUYNSYWRZWDOQQ-UHFFFAOYSA-N
MW312.30 g/mol
LogP1.16
Rot. Bonds3

About 1-(diaminomethylidene)-2-[2-(4,5,6-trifluoro-1,8-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]guanidine

1-(diaminomethylidene)-2-[2-(4,5,6-trifluoro-1,8-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]guanidine (PubChem CID 134604113) has the molecular formula C13H15F3N6 and a molecular weight of 312.30 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[2-(4,5,6-trifluoro-1,8-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[2-(4,5,6-trifluoro-1,8-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]guanidine
PubChem CID134604113
Molecular FormulaC13H15F3N6
Molecular Weight312.30 g/mol
Exact Mass312.13
IUPAC Name1-(diaminomethylidene)-2-[2-(4,5,6-trifluoro-1,8-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]guanidine
SMILESNC(N)=N/C(N)=N/CCc1c[nH]c2c1C(F)=C(F)C(F)=CC2
InChIInChI=1S/C13H15F3N6/c14-7-1-2-8-9(11(16)10(7)15)6(5-21-8)3-4-20-13(19)22-12(17)18/h1,5,21H,2-4H2,(H6,17,18,19,20,22)
InChIKeyYUYNSYWRZWDOQQ-UHFFFAOYSA-N
XLogP1.16
TPSA118.57 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.16
H-Bond Donors ≤ 54
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 1-(diaminomethylidene)-2-[2-(4,5,6-trifluoro-1,8-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[2-(4,5,6-trifluoro-1,8-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]guanidine (CID 134604113) is 1-(diaminomethylidene)-2-[2-(4,5,6-trifluoro-1,8-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[2-(4,5,6-trifluoro-1,8-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[2-(4,5,6-trifluoro-1,8-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]guanidine is NC(N)=N/C(N)=N/CCc1c[nH]c2c1C(F)=C(F)C(F)=CC2.
What is the InChIKey of 1-(diaminomethylidene)-2-[2-(4,5,6-trifluoro-1,8-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]guanidine?
The InChIKey is YUYNSYWRZWDOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6/c14-7-1-2-8-9(11(16)10(7)15)6(5-21-8)3-4-20-13(19)22-12(17)18/h1,5,21H,2-4H2,(H6,17,18,19,20,22).
What are the key properties of 1-(diaminomethylidene)-2-[2-(4,5,6-trifluoro-1,8-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]guanidine?
1-(diaminomethylidene)-2-[2-(4,5,6-trifluoro-1,8-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]guanidine has a molecular weight of 312.30 g/mol, XLogP of 1.16, 3 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[2-(4,5,6-trifluoro-1,8-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]guanidine is sourced from PubChem (CID 134604113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).