1-(diaminomethylidene)-2-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]guanidine

C9H7Cl3F3N5O — CID 168602977

IUPAC1-(diaminomethylidene)-2-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]guanidine
SMILESNC(N)=N/C(N)=N\c1c(Cl)cc(OC(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C9H7Cl3F3N5O/c10-2-1-3(21-9(13,14)15)4(11)5(12)6(2)19-8(18)20-7(16)17/h1H,(H6,16,17,18,19,20)
InChIKeyBFUXXWPIWXPGPR-UHFFFAOYSA-N
MW364.54 g/mol
LogP2.77
Rot. Bonds2

About 1-(diaminomethylidene)-2-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]guanidine

1-(diaminomethylidene)-2-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 168602977) has the molecular formula C9H7Cl3F3N5O and a molecular weight of 364.54 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]guanidine
PubChem CID168602977
Molecular FormulaC9H7Cl3F3N5O
Molecular Weight364.54 g/mol
Exact Mass362.97
IUPAC Name1-(diaminomethylidene)-2-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]guanidine
SMILESNC(N)=N/C(N)=N\c1c(Cl)cc(OC(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C9H7Cl3F3N5O/c10-2-1-3(21-9(13,14)15)4(11)5(12)6(2)19-8(18)20-7(16)17/h1H,(H6,16,17,18,19,20)
InChIKeyBFUXXWPIWXPGPR-UHFFFAOYSA-N
XLogP2.77
TPSA112.01 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
CID 9862220
2,5-Dichloro-4-(difluoromethoxy)aniline
CID 119002752
2,3,5-Trichloroanisidine
CID 20273447
2,5-Dichloro-4-(1,1,2,2-tetrafluoroethoxy)benzenamine
CID 13517289
2,3-Dichloro-4-(trifluoromethoxy)aniline
CID 17774665
4-(2,4-Difluorophenoxy)-2,3,5-trichloroaniline
CID 19841467
N'-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2,2,3,3,3-pentafluoropropanimidamide
CID 22617151
2,3-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
CID 22929480
2,5-Dichloro-4-pentafluoroethoxyaniline
CID 23052545
2,3-Dichloro-4-[chloro(difluoro)methoxy]aniline
CID 56613345
1,3,4-Trichloro-2-isocyanato-5-(trifluoromethoxy)-benzene
CID 14346022
2,3,6-Trichloro-4-(trifluoromethoxy)aniline
CID 14346023

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]guanidine (CID 168602977) is 1-(diaminomethylidene)-2-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]guanidine is NC(N)=N/C(N)=N\c1c(Cl)cc(OC(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of 1-(diaminomethylidene)-2-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is BFUXXWPIWXPGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3F3N5O/c10-2-1-3(21-9(13,14)15)4(11)5(12)6(2)19-8(18)20-7(16)17/h1H,(H6,16,17,18,19,20).
What are the key properties of 1-(diaminomethylidene)-2-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]guanidine?
1-(diaminomethylidene)-2-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 364.54 g/mol, XLogP of 2.77, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 168602977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).