1-(diaminomethylidene)-2-[2-(difluoromethoxy)-5-fluorophenyl]guanidine

C9H10F3N5O — CID 168605210

IUPAC1-(diaminomethylidene)-2-[2-(difluoromethoxy)-5-fluorophenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1cc(F)ccc1OC(F)F
InChIInChI=1S/C9H10F3N5O/c10-4-1-2-6(18-7(11)12)5(3-4)16-9(15)17-8(13)14/h1-3,7H,(H6,13,14,15,16,17)
InChIKeyVCLFVHWJFOMHTC-UHFFFAOYSA-N
MW261.21 g/mol
LogP0.65
Rot. Bonds3

About 1-(diaminomethylidene)-2-[2-(difluoromethoxy)-5-fluorophenyl]guanidine

1-(diaminomethylidene)-2-[2-(difluoromethoxy)-5-fluorophenyl]guanidine (PubChem CID 168605210) has the molecular formula C9H10F3N5O and a molecular weight of 261.21 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[2-(difluoromethoxy)-5-fluorophenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[2-(difluoromethoxy)-5-fluorophenyl]guanidine
PubChem CID168605210
Molecular FormulaC9H10F3N5O
Molecular Weight261.21 g/mol
Exact Mass261.08
IUPAC Name1-(diaminomethylidene)-2-[2-(difluoromethoxy)-5-fluorophenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1cc(F)ccc1OC(F)F
InChIInChI=1S/C9H10F3N5O/c10-4-1-2-6(18-7(11)12)5(3-4)16-9(15)17-8(13)14/h1-3,7H,(H6,13,14,15,16,17)
InChIKeyVCLFVHWJFOMHTC-UHFFFAOYSA-N
XLogP0.65
TPSA112.01 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-fluoro-2-methoxyphenyl)guanidine
CID 82490728
1-(difluoromethoxy)-2,4-difluorobenzene
CID 18344090
(E)-3-amino-2-[[2-(difluoromethoxy)-5-fluorophenyl]iminomethyl]prop-2-enal
CID 178133677
(NE)-N-[[2-(difluoromethoxy)-5-fluorophenyl]methylidene]hydroxylamine
CID 122163966
1-(difluoromethoxy)-4-fluoro-2-methylbenzene
CID 46311597
1-(diaminomethylidene)-2-(2,4,5-trifluorophenyl)guanidine
CID 168600515
[[2-(difluoromethoxy)-5-fluorophenyl]methylideneamino]urea
CID 168534079
[2-(difluoromethoxy)-5-fluorophenyl]boronic acid
CID 43145368
2-(2-benzoyl-4-fluorophenyl)-1-(diaminomethylidene)guanidine
CID 168601860
1-(diaminomethylidene)-2-[2-(1-methoxypropan-2-yloxy)phenyl]guanidine
CID 168604205
1-(diaminomethylidene)-2-(2,5-diethoxyphenyl)guanidine
CID 22062731
1-(diaminomethylidene)-2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]guanidine
CID 168602079

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[2-(difluoromethoxy)-5-fluorophenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[2-(difluoromethoxy)-5-fluorophenyl]guanidine (CID 168605210) is 1-(diaminomethylidene)-2-[2-(difluoromethoxy)-5-fluorophenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[2-(difluoromethoxy)-5-fluorophenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[2-(difluoromethoxy)-5-fluorophenyl]guanidine is NC(N)=N/C(N)=N/c1cc(F)ccc1OC(F)F.
What is the InChIKey of 1-(diaminomethylidene)-2-[2-(difluoromethoxy)-5-fluorophenyl]guanidine?
The InChIKey is VCLFVHWJFOMHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5O/c10-4-1-2-6(18-7(11)12)5(3-4)16-9(15)17-8(13)14/h1-3,7H,(H6,13,14,15,16,17).
What are the key properties of 1-(diaminomethylidene)-2-[2-(difluoromethoxy)-5-fluorophenyl]guanidine?
1-(diaminomethylidene)-2-[2-(difluoromethoxy)-5-fluorophenyl]guanidine has a molecular weight of 261.21 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[2-(difluoromethoxy)-5-fluorophenyl]guanidine is sourced from PubChem (CID 168605210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).