3-chloro-5-fluoro-4-[[(2E)-2-[2-(methylamino)ethylidene]-1H-imidazol-3-yl]methyl]benzenecarboximidamide

C14H17ClFN5 — CID 145324296

IUPAC3-chloro-5-fluoro-4-[[(2E)-2-[2-(methylamino)ethylidene]-1H-imidazol-3-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(CN2C=CN/C2=C\CNC)c(Cl)c1
InChIInChI=1S/C14H17ClFN5/c1-19-3-2-13-20-4-5-21(13)8-10-11(15)6-9(14(17)18)7-12(10)16/h2,4-7,19-20H,3,8H2,1H3,(H3,17,18)/b13-2+
InChIKeyZFSVZTGPIIOIQI-XNJYKOPJSA-N
MW309.78 g/mol
LogP1.70
Rot. Bonds5

About 3-chloro-5-fluoro-4-[[(2E)-2-[2-(methylamino)ethylidene]-1H-imidazol-3-yl]methyl]benzenecarboximidamide

3-chloro-5-fluoro-4-[[(2E)-2-[2-(methylamino)ethylidene]-1H-imidazol-3-yl]methyl]benzenecarboximidamide (PubChem CID 145324296) has the molecular formula C14H17ClFN5 and a molecular weight of 309.78 g/mol. Its IUPAC name is 3-chloro-5-fluoro-4-[[(2E)-2-[2-(methylamino)ethylidene]-1H-imidazol-3-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-5-fluoro-4-[[(2E)-2-[2-(methylamino)ethylidene]-1H-imidazol-3-yl]methyl]benzenecarboximidamide
PubChem CID145324296
Molecular FormulaC14H17ClFN5
Molecular Weight309.78 g/mol
Exact Mass309.12
IUPAC Name3-chloro-5-fluoro-4-[[(2E)-2-[2-(methylamino)ethylidene]-1H-imidazol-3-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(CN2C=CN/C2=C\CNC)c(Cl)c1
InChIInChI=1S/C14H17ClFN5/c1-19-3-2-13-20-4-5-21(13)8-10-11(15)6-9(14(17)18)7-12(10)16/h2,4-7,19-20H,3,8H2,1H3,(H3,17,18)/b13-2+
InChIKeyZFSVZTGPIIOIQI-XNJYKOPJSA-N
XLogP1.70
TPSA77.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

3-chloro-5-fluoro-4-[[(2E)-3-methyl-2-[(E)-pent-2-enylidene]imidazol-1-yl]methyl]benzenecarboximidamide
CID 145324142
3-chloro-5-fluoro-4-[(5-propyl-3,5-dihydro-2H-imidazo[1,2-a]pyridin-1-yl)methyl]benzenecarboximidamide
CID 129239007
4-(diethylamino)-3,5-difluorobenzenecarboximidamide
CID 81293229
4-[ethyl(methyl)amino]-3,5-difluorobenzenecarboximidamide
CID 81293235
4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide
CID 114790509
[3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane
CID 145324094
3,5-difluoro-4-(4-propylpiperazin-1-yl)benzenecarboximidamide
CID 81293618
3,5-difluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 81293387
3,5-difluoro-4-propoxybenzenecarboximidamide
CID 81293988
3-chloro-4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667964
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-3-fluorobenzenecarboximidamide
CID 79188251
3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzenecarboximidamide
CID 81293390

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-4-[[(2E)-2-[2-(methylamino)ethylidene]-1H-imidazol-3-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-5-fluoro-4-[[(2E)-2-[2-(methylamino)ethylidene]-1H-imidazol-3-yl]methyl]benzenecarboximidamide (CID 145324296) is 3-chloro-5-fluoro-4-[[(2E)-2-[2-(methylamino)ethylidene]-1H-imidazol-3-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-5-fluoro-4-[[(2E)-2-[2-(methylamino)ethylidene]-1H-imidazol-3-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-5-fluoro-4-[[(2E)-2-[2-(methylamino)ethylidene]-1H-imidazol-3-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cc(F)c(CN2C=CN/C2=C\CNC)c(Cl)c1.
What is the InChIKey of 3-chloro-5-fluoro-4-[[(2E)-2-[2-(methylamino)ethylidene]-1H-imidazol-3-yl]methyl]benzenecarboximidamide?
The InChIKey is ZFSVZTGPIIOIQI-XNJYKOPJSA-N. The full InChI is InChI=1S/C14H17ClFN5/c1-19-3-2-13-20-4-5-21(13)8-10-11(15)6-9(14(17)18)7-12(10)16/h2,4-7,19-20H,3,8H2,1H3,(H3,17,18)/b13-2+.
What are the key properties of 3-chloro-5-fluoro-4-[[(2E)-2-[2-(methylamino)ethylidene]-1H-imidazol-3-yl]methyl]benzenecarboximidamide?
3-chloro-5-fluoro-4-[[(2E)-2-[2-(methylamino)ethylidene]-1H-imidazol-3-yl]methyl]benzenecarboximidamide has a molecular weight of 309.78 g/mol, XLogP of 1.70, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-4-[[(2E)-2-[2-(methylamino)ethylidene]-1H-imidazol-3-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 145324296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).