2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-(diaminomethylidene)guanidine

C14H12ClF3N6O — CID 168601907

IUPAC2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccccc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H12ClF3N6O/c15-8-5-7(14(16,17)18)6-22-11(8)25-10-4-2-1-3-9(10)23-13(21)24-12(19)20/h1-6H,(H6,19,20,21,23,24)
InChIKeyVLPJXLRGEHTVRW-UHFFFAOYSA-N
MW372.74 g/mol
LogP2.77
Rot. Bonds3

About 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-(diaminomethylidene)guanidine

2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168601907) has the molecular formula C14H12ClF3N6O and a molecular weight of 372.74 g/mol. Its IUPAC name is 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-(diaminomethylidene)guanidine
PubChem CID168601907
Molecular FormulaC14H12ClF3N6O
Molecular Weight372.74 g/mol
Exact Mass372.07
IUPAC Name2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccccc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H12ClF3N6O/c15-8-5-7(14(16,17)18)6-22-11(8)25-10-4-2-1-3-9(10)23-13(21)24-12(19)20/h1-6H,(H6,19,20,21,23,24)
InChIKeyVLPJXLRGEHTVRW-UHFFFAOYSA-N
XLogP2.77
TPSA124.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.74
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-(diaminomethylidene)-2-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]guanidine
CID 168603059
3-chloro-2-(2-iodophenoxy)-5-(trifluoromethyl)pyridine
CID 63529961
1-(diaminomethylidene)-2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]guanidine
CID 168602079
4-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]dithiazol-5-imine
CID 2769042
2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 168592486
3-chloro-2-[2-(furan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine
CID 168524801
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-difluoroaniline
CID 76851699
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid
CID 1487270
2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]isoindole-1,3-dione
CID 168516283
3-chloro-2-methoxy-5-(trifluoromethyl)pyridine;molecular hydrogen
CID 161307255
3-chloro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine
CID 175669606
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]propan-2-amine
CID 170890970

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-(diaminomethylidene)guanidine (CID 168601907) is 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N/c1ccccc1Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is VLPJXLRGEHTVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N6O/c15-8-5-7(14(16,17)18)6-22-11(8)25-10-4-2-1-3-9(10)23-13(21)24-12(19)20/h1-6H,(H6,19,20,21,23,24).
What are the key properties of 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-(diaminomethylidene)guanidine?
2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 372.74 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168601907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).