N'-(3-chloro-1,1,1,4,4,4-hexafluorobutan-2-yl)benzenecarboximidamide

C11H9ClF6N2 — CID 174360754

IUPACN'-(3-chloro-1,1,1,4,4,4-hexafluorobutan-2-yl)benzenecarboximidamide
SMILESN/C(=N/C(C(Cl)C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H9ClF6N2/c12-7(10(13,14)15)8(11(16,17)18)20-9(19)6-4-2-1-3-5-6/h1-5,7-8H,(H2,19,20)
InChIKeyXRSZCHUCWRVTNQ-UHFFFAOYSA-N
MW318.65 g/mol
LogP3.49
Rot. Bonds3

About N'-(3-chloro-1,1,1,4,4,4-hexafluorobutan-2-yl)benzenecarboximidamide

N'-(3-chloro-1,1,1,4,4,4-hexafluorobutan-2-yl)benzenecarboximidamide (PubChem CID 174360754) has the molecular formula C11H9ClF6N2 and a molecular weight of 318.65 g/mol. Its IUPAC name is N'-(3-chloro-1,1,1,4,4,4-hexafluorobutan-2-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-1,1,1,4,4,4-hexafluorobutan-2-yl)benzenecarboximidamide
PubChem CID174360754
Molecular FormulaC11H9ClF6N2
Molecular Weight318.65 g/mol
Exact Mass318.04
IUPAC NameN'-(3-chloro-1,1,1,4,4,4-hexafluorobutan-2-yl)benzenecarboximidamide
SMILESN/C(=N/C(C(Cl)C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H9ClF6N2/c12-7(10(13,14)15)8(11(16,17)18)20-9(19)6-4-2-1-3-5-6/h1-5,7-8H,(H2,19,20)
InChIKeyXRSZCHUCWRVTNQ-UHFFFAOYSA-N
XLogP3.49
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.65
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-[amino(phenyl)methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 19290112
N'-[2,2,2-trifluoro-1-(pyridin-2-ylamino)ethyl]benzenecarboximidamide
CID 162537688
N'-[1-(2-fluorophenyl)ethyl]benzenecarboximidamide
CID 63176743
N'-butan-2-ylbenzenecarboximidamide
CID 63174298
N'-aminobenzenecarboximidamide
CID 5474957
N'-hydroxybenzenecarboximidamide
CID 142861747
ethene;N'-methylbenzenecarboximidamide
CID 142294327
2-[[amino(phenyl)methylidene]amino]pentanoic acid
CID 154459361
N'-[1-(2-methylphenyl)ethyl]benzenecarboximidamide
CID 63177992
N'-hydroxybenzenecarboximidamide;pentahydrate
CID 174367022
methyl N-[1-[[amino(phenyl)methylidene]amino]-2,2-dichloroethyl]carbamate
CID 75611674
N'-(4-chloro-2-fluorophenyl)benzenecarboximidamide
CID 63177544

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-1,1,1,4,4,4-hexafluorobutan-2-yl)benzenecarboximidamide?
The IUPAC name of N'-(3-chloro-1,1,1,4,4,4-hexafluorobutan-2-yl)benzenecarboximidamide (CID 174360754) is N'-(3-chloro-1,1,1,4,4,4-hexafluorobutan-2-yl)benzenecarboximidamide.
What is the SMILES notation for N'-(3-chloro-1,1,1,4,4,4-hexafluorobutan-2-yl)benzenecarboximidamide?
The canonical SMILES for N'-(3-chloro-1,1,1,4,4,4-hexafluorobutan-2-yl)benzenecarboximidamide is N/C(=N/C(C(Cl)C(F)(F)F)C(F)(F)F)c1ccccc1.
What is the InChIKey of N'-(3-chloro-1,1,1,4,4,4-hexafluorobutan-2-yl)benzenecarboximidamide?
The InChIKey is XRSZCHUCWRVTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF6N2/c12-7(10(13,14)15)8(11(16,17)18)20-9(19)6-4-2-1-3-5-6/h1-5,7-8H,(H2,19,20).
What are the key properties of N'-(3-chloro-1,1,1,4,4,4-hexafluorobutan-2-yl)benzenecarboximidamide?
N'-(3-chloro-1,1,1,4,4,4-hexafluorobutan-2-yl)benzenecarboximidamide has a molecular weight of 318.65 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-1,1,1,4,4,4-hexafluorobutan-2-yl)benzenecarboximidamide is sourced from PubChem (CID 174360754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).