1-(diaminomethylidene)-2-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]guanidine

C11H8Cl2F7N5 — CID 168601751

IUPAC1-(diaminomethylidene)-2-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]guanidine
SMILESNC(N)=N/C(N)=N\c1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C11H8Cl2F7N5/c12-4-1-3(9(14,10(15,16)17)11(18,19)20)2-5(13)6(4)24-8(23)25-7(21)22/h1-2H,(H6,21,22,23,24,25)
InChIKeyDROVTRNCZLXRGO-UHFFFAOYSA-N
MW414.11 g/mol
LogP3.50
Rot. Bonds2

About 1-(diaminomethylidene)-2-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]guanidine

1-(diaminomethylidene)-2-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]guanidine (PubChem CID 168601751) has the molecular formula C11H8Cl2F7N5 and a molecular weight of 414.11 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]guanidine
PubChem CID168601751
Molecular FormulaC11H8Cl2F7N5
Molecular Weight414.11 g/mol
Exact Mass413.00
IUPAC Name1-(diaminomethylidene)-2-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]guanidine
SMILESNC(N)=N/C(N)=N\c1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C11H8Cl2F7N5/c12-4-1-3(9(14,10(15,16)17)11(18,19)20)2-5(13)6(4)24-8(23)25-7(21)22/h1-2H,(H6,21,22,23,24,25)
InChIKeyDROVTRNCZLXRGO-UHFFFAOYSA-N
XLogP3.50
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.11
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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-(2,6-dichloro-4-methylphenyl)guanidine
CID 21161372
2-chloro-N'-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,2-difluoroethanimidamide
CID 15906753
1-(diaminomethylidene)-2-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]guanidine
CID 168603059
N'-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanimidamide
CID 15509917
2-(2-chloro-6-fluoro-4-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168603454
2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-(diaminomethylidene)guanidine
CID 168601907
2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-hydroxybenzenecarboximidoyl chloride
CID 118065074
1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine
CID 168601731
2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline
CID 96536452
2-(4-chloro-2,6-diethylphenyl)-1-(diaminomethylidene)guanidine
CID 23348887
1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine
CID 21161438
2-[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
CID 168603393

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]guanidine (CID 168601751) is 1-(diaminomethylidene)-2-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]guanidine is NC(N)=N/C(N)=N\c1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1Cl.
What is the InChIKey of 1-(diaminomethylidene)-2-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]guanidine?
The InChIKey is DROVTRNCZLXRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2F7N5/c12-4-1-3(9(14,10(15,16)17)11(18,19)20)2-5(13)6(4)24-8(23)25-7(21)22/h1-2H,(H6,21,22,23,24,25).
What are the key properties of 1-(diaminomethylidene)-2-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]guanidine?
1-(diaminomethylidene)-2-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]guanidine has a molecular weight of 414.11 g/mol, XLogP of 3.50, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]guanidine is sourced from PubChem (CID 168601751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).