1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine

C15H13F3N6O3 — CID 168604617

IUPAC1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H13F3N6O3/c16-15(17,18)8-2-1-3-11(4-8)27-12-6-9(5-10(7-12)24(25)26)22-14(21)23-13(19)20/h1-7H,(H6,19,20,21,22,23)
InChIKeyKPANEGWTWSPKFQ-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.63
Rot. Bonds4

About 1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine

1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine (PubChem CID 168604617) has the molecular formula C15H13F3N6O3 and a molecular weight of 382.30 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine
PubChem CID168604617
Molecular FormulaC15H13F3N6O3
Molecular Weight382.30 g/mol
Exact Mass382.10
IUPAC Name1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H13F3N6O3/c16-15(17,18)8-2-1-3-11(4-8)27-12-6-9(5-10(7-12)24(25)26)22-14(21)23-13(19)20/h1-7H,(H6,19,20,21,22,23)
InChIKeyKPANEGWTWSPKFQ-UHFFFAOYSA-N
XLogP2.63
TPSA155.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(diaminomethylidene)-2-[3-(4-methoxyphenoxy)-5-nitrophenyl]guanidine
CID 168603025
1-(diaminomethylidene)-2-[3-(2-methoxyphenoxy)-5-nitrophenyl]guanidine
CID 168603764
1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene
CID 166074049
1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine
CID 168603863
2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan
CID 168527468
1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene
CID 139243131
1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol
CID 168639544
1-(diaminomethylidene)-2-[3-nitro-5-(1-pyridin-3-ylethylideneamino)oxyphenyl]guanidine
CID 168604130
4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
CID 169372317
5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline
CID 62507654
5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide
CID 135803268
benzyl 2-methyl-2-[3-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl]propanoate
CID 118876007

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine (CID 168604617) is 1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine is NC(N)=N/C(N)=N/c1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine?
The InChIKey is KPANEGWTWSPKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N6O3/c16-15(17,18)8-2-1-3-11(4-8)27-12-6-9(5-10(7-12)24(25)26)22-14(21)23-13(19)20/h1-7H,(H6,19,20,21,22,23).
What are the key properties of 1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine?
1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine has a molecular weight of 382.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine is sourced from PubChem (CID 168604617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).