1-(diaminomethylidene)-2-[2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)ethyl]guanidine

C12H12F4N6 — CID 146250137

IUPAC1-(diaminomethylidene)-2-[2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)ethyl]guanidine
SMILESNC(N)=N/C(N)=N/CCc1c[nH]c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C12H12F4N6/c13-6-5-4(1-2-20-12(19)22-11(17)18)3-21-10(5)9(16)8(15)7(6)14/h3,21H,1-2H2,(H6,17,18,19,20,22)
InChIKeyRSZADDRVDMAULY-UHFFFAOYSA-N
MW316.26 g/mol
LogP0.85
Rot. Bonds3

About 1-(diaminomethylidene)-2-[2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)ethyl]guanidine

1-(diaminomethylidene)-2-[2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)ethyl]guanidine (PubChem CID 146250137) has the molecular formula C12H12F4N6 and a molecular weight of 316.26 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)ethyl]guanidine
PubChem CID146250137
Molecular FormulaC12H12F4N6
Molecular Weight316.26 g/mol
Exact Mass316.11
IUPAC Name1-(diaminomethylidene)-2-[2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)ethyl]guanidine
SMILESNC(N)=N/C(N)=N/CCc1c[nH]c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C12H12F4N6/c13-6-5-4(1-2-20-12(19)22-11(17)18)3-21-10(5)9(16)8(15)7(6)14/h3,21H,1-2H2,(H6,17,18,19,20,22)
InChIKeyRSZADDRVDMAULY-UHFFFAOYSA-N
XLogP0.85
TPSA118.57 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(diaminomethylidene)-2-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]guanidine
CID 146250279
1-(diaminomethylidene)-2-[2-(4,5,6-trifluoro-1,8-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]guanidine
CID 134604113
1-(diaminomethylidene)-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine
CID 134604131
1-(diaminomethylidene)-2-[2-(4-methylfuran-3-yl)ethyl]guanidine
CID 138455916
3-[2-(dimethylamino)ethyl]-5,6,7-trifluoro-1H-indol-4-ol
CID 164763881
1-(diaminomethylidene)-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 114165563
2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 162339868
1-[amino-(diaminomethylideneamino)methylidene]-2-(2-phenylethyl)guanidine
CID 154046017
1-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydron;chloride
CID 657277
N-(diaminomethylidene)-3-fluoro-4-(2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 134432891
2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111424482
2-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine
CID 118466379

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)ethyl]guanidine (CID 146250137) is 1-(diaminomethylidene)-2-[2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)ethyl]guanidine is NC(N)=N/C(N)=N/CCc1c[nH]c2c(F)c(F)c(F)c(F)c12.
What is the InChIKey of 1-(diaminomethylidene)-2-[2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)ethyl]guanidine?
The InChIKey is RSZADDRVDMAULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N6/c13-6-5-4(1-2-20-12(19)22-11(17)18)3-21-10(5)9(16)8(15)7(6)14/h3,21H,1-2H2,(H6,17,18,19,20,22).
What are the key properties of 1-(diaminomethylidene)-2-[2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)ethyl]guanidine?
1-(diaminomethylidene)-2-[2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)ethyl]guanidine has a molecular weight of 316.26 g/mol, XLogP of 0.85, 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-(4,5,6,7-tetrafluoro-1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 146250137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).