4-[(3,4-dichlorophenoxy)methyl]-3-fluorobenzenecarboximidamide

C14H11Cl2FN2O — CID 61000059

IUPAC4-[(3,4-dichlorophenoxy)methyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2ccc(Cl)c(Cl)c2)c(F)c1
InChIInChI=1S/C14H11Cl2FN2O/c15-11-4-3-10(6-12(11)16)20-7-9-2-1-8(14(18)19)5-13(9)17/h1-6H,7H2,(H3,18,19)
InChIKeyWFSVVEZJVCGCFR-UHFFFAOYSA-N
MW313.16 g/mol
LogP4.00
Rot. Bonds4

About 4-[(3,4-dichlorophenoxy)methyl]-3-fluorobenzenecarboximidamide

4-[(3,4-dichlorophenoxy)methyl]-3-fluorobenzenecarboximidamide (PubChem CID 61000059) has the molecular formula C14H11Cl2FN2O and a molecular weight of 313.16 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenoxy)methyl]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[(3,4-dichlorophenoxy)methyl]-3-fluorobenzenecarboximidamide
PubChem CID61000059
Molecular FormulaC14H11Cl2FN2O
Molecular Weight313.16 g/mol
Exact Mass312.02
IUPAC Name4-[(3,4-dichlorophenoxy)methyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2ccc(Cl)c(Cl)c2)c(F)c1
InChIInChI=1S/C14H11Cl2FN2O/c15-11-4-3-10(6-12(11)16)20-7-9-2-1-8(14(18)19)5-13(9)17/h1-6H,7H2,(H3,18,19)
InChIKeyWFSVVEZJVCGCFR-UHFFFAOYSA-N
XLogP4.00
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-fluoro-4-(phenoxymethyl)benzenecarboximidamide;dihydrochloride
CID 175793778
3-[(4-chloro-2-fluorophenyl)methoxy]benzenecarboximidamide
CID 114849637
4-[(2,4-difluorophenyl)methoxy]benzenecarboximidamide
CID 55045519
4-[2-(3,4-dichlorophenoxy)ethoxy]benzenecarboximidamide
CID 61301174
3-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzenecarboximidamide
CID 107666555
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 63879167
4-[(4-chlorophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483678
4-[2-(3-chloro-4-fluorophenoxy)ethoxy]benzenecarboximidamide
CID 63880209
3-[(5-chloro-2-fluorophenyl)methoxy]benzenecarboximidamide
CID 103046763
4-[(4-amino-3-chlorophenoxy)methyl]-3-fluorobenzamide
CID 62111611
4-[(3-chloro-2-fluorophenyl)methoxy]benzenecarboximidamide
CID 102856104
4-[(2-fluorophenyl)methoxy]benzenecarboximidamide;hydrochloride
CID 42656905

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenoxy)methyl]-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-[(3,4-dichlorophenoxy)methyl]-3-fluorobenzenecarboximidamide (CID 61000059) is 4-[(3,4-dichlorophenoxy)methyl]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-[(3,4-dichlorophenoxy)methyl]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-[(3,4-dichlorophenoxy)methyl]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(COc2ccc(Cl)c(Cl)c2)c(F)c1.
What is the InChIKey of 4-[(3,4-dichlorophenoxy)methyl]-3-fluorobenzenecarboximidamide?
The InChIKey is WFSVVEZJVCGCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN2O/c15-11-4-3-10(6-12(11)16)20-7-9-2-1-8(14(18)19)5-13(9)17/h1-6H,7H2,(H3,18,19).
What are the key properties of 4-[(3,4-dichlorophenoxy)methyl]-3-fluorobenzenecarboximidamide?
4-[(3,4-dichlorophenoxy)methyl]-3-fluorobenzenecarboximidamide has a molecular weight of 313.16 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenoxy)methyl]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 61000059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).