1-(diaminomethylidene)-2-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]guanidine

C14H10Cl3F3N6O — CID 168603059

IUPAC1-(diaminomethylidene)-2-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1
InChIInChI=1S/C14H10Cl3F3N6O/c15-7-2-6(25-13(23)26-12(21)22)3-8(16)10(7)27-11-9(17)1-5(4-24-11)14(18,19)20/h1-4H,(H6,21,22,23,25,26)
InChIKeyQYVZMEUVRXSBPI-UHFFFAOYSA-N
MW441.63 g/mol
LogP4.07
Rot. Bonds3

About 1-(diaminomethylidene)-2-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]guanidine

1-(diaminomethylidene)-2-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]guanidine (PubChem CID 168603059) has the molecular formula C14H10Cl3F3N6O and a molecular weight of 441.63 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]guanidine
PubChem CID168603059
Molecular FormulaC14H10Cl3F3N6O
Molecular Weight441.63 g/mol
Exact Mass439.99
IUPAC Name1-(diaminomethylidene)-2-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1
InChIInChI=1S/C14H10Cl3F3N6O/c15-7-2-6(25-13(23)26-12(21)22)3-8(16)10(7)27-11-9(17)1-5(4-24-11)14(18,19)20/h1-4H,(H6,21,22,23,25,26)
InChIKeyQYVZMEUVRXSBPI-UHFFFAOYSA-N
XLogP4.07
TPSA124.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.63
LogP ≤ 54.07
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

2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-(diaminomethylidene)guanidine
CID 168601907
2-(4-bromo-2,6-dichlorophenoxy)-3-chloro-5-(trifluoromethyl)pyridine
CID 169336505
2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 168592486
3-chloro-2-methoxy-5-(trifluoromethyl)pyridine;molecular hydrogen
CID 161307255
1-(diaminomethylidene)-2-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]guanidine
CID 168601751
3-chloro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine
CID 175669606
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide
CID 173117551
3-chloro-2-(2-iodophenoxy)-5-(trifluoromethyl)pyridine
CID 63529961
2-[2-bromo-6-chloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]-3-chloro-5-(trifluoromethyl)pyridine
CID 21466475
2,6-dichloro-N-[[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]benzamide
CID 141292043
3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-difluoroaniline
CID 76851699

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]guanidine (CID 168603059) is 1-(diaminomethylidene)-2-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]guanidine is NC(N)=N/C(N)=N/c1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1.
What is the InChIKey of 1-(diaminomethylidene)-2-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]guanidine?
The InChIKey is QYVZMEUVRXSBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3F3N6O/c15-7-2-6(25-13(23)26-12(21)22)3-8(16)10(7)27-11-9(17)1-5(4-24-11)14(18,19)20/h1-4H,(H6,21,22,23,25,26).
What are the key properties of 1-(diaminomethylidene)-2-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]guanidine?
1-(diaminomethylidene)-2-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]guanidine has a molecular weight of 441.63 g/mol, XLogP of 4.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]guanidine is sourced from PubChem (CID 168603059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).