2-[(3-chloro-4-fluorophenoxy)methyl]-N-methoxybenzenecarboximidoyl cyanide

C16H12ClFN2O2 — CID 54371343

IUPAC2-[(3-chloro-4-fluorophenoxy)methyl]-N-methoxybenzenecarboximidoyl cyanide
SMILESCON=C(C#N)c1ccccc1COc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H12ClFN2O2/c1-21-20-16(9-19)13-5-3-2-4-11(13)10-22-12-6-7-15(18)14(17)8-12/h2-8H,10H2,1H3
InChIKeyUTKUJPXLGZJNOQ-UHFFFAOYSA-N
MW318.74 g/mol
LogP3.93
Rot. Bonds5

About 2-[(3-chloro-4-fluorophenoxy)methyl]-N-methoxybenzenecarboximidoyl cyanide

2-[(3-chloro-4-fluorophenoxy)methyl]-N-methoxybenzenecarboximidoyl cyanide (PubChem CID 54371343) has the molecular formula C16H12ClFN2O2 and a molecular weight of 318.74 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenoxy)methyl]-N-methoxybenzenecarboximidoyl cyanide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenoxy)methyl]-N-methoxybenzenecarboximidoyl cyanide
PubChem CID54371343
Molecular FormulaC16H12ClFN2O2
Molecular Weight318.74 g/mol
Exact Mass318.06
IUPAC Name2-[(3-chloro-4-fluorophenoxy)methyl]-N-methoxybenzenecarboximidoyl cyanide
SMILESCON=C(C#N)c1ccccc1COc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H12ClFN2O2/c1-21-20-16(9-19)13-5-3-2-4-11(13)10-22-12-6-7-15(18)14(17)8-12/h2-8H,10H2,1H3
InChIKeyUTKUJPXLGZJNOQ-UHFFFAOYSA-N
XLogP3.93
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-N-methoxy-2-[(4-methylphenoxy)methyl]benzenecarboximidoyl cyanide
CID 22415779
(1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide
CID 22944327
3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63879183
2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetonitrilium
CID 54549826
methyl 2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 90963978
methyl (2E)-2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 87558796
1-[2-[(3,4-dichlorophenoxy)methyl]phenyl]-N-methoxy-1-(1,2-oxazol-3-yl)methanimine
CID 122177220
3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline
CID 55220354
2-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 102674643
(2Z)-2-[2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 22419059
3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 77010285
2-(2-chlorophenyl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5156155

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-N-methoxybenzenecarboximidoyl cyanide?
The IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-N-methoxybenzenecarboximidoyl cyanide (CID 54371343) is 2-[(3-chloro-4-fluorophenoxy)methyl]-N-methoxybenzenecarboximidoyl cyanide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenoxy)methyl]-N-methoxybenzenecarboximidoyl cyanide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenoxy)methyl]-N-methoxybenzenecarboximidoyl cyanide is CON=C(C#N)c1ccccc1COc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenoxy)methyl]-N-methoxybenzenecarboximidoyl cyanide?
The InChIKey is UTKUJPXLGZJNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O2/c1-21-20-16(9-19)13-5-3-2-4-11(13)10-22-12-6-7-15(18)14(17)8-12/h2-8H,10H2,1H3.
What are the key properties of 2-[(3-chloro-4-fluorophenoxy)methyl]-N-methoxybenzenecarboximidoyl cyanide?
2-[(3-chloro-4-fluorophenoxy)methyl]-N-methoxybenzenecarboximidoyl cyanide has a molecular weight of 318.74 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenoxy)methyl]-N-methoxybenzenecarboximidoyl cyanide is sourced from PubChem (CID 54371343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).