N'-(2,6-difluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide

C16H13F3N2O2 — CID 58608525

IUPACN'-(2,6-difluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide
SMILESCOc1cc(F)c(/N=C(/N)CC(=O)c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C16H13F3N2O2/c1-23-11-6-12(18)16(13(19)7-11)21-15(20)8-14(22)9-2-4-10(17)5-3-9/h2-7H,8H2,1H3,(H2,20,21)
InChIKeyXDRLICIBRZSEKD-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.37
Rot. Bonds5

About N'-(2,6-difluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide

N'-(2,6-difluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide (PubChem CID 58608525) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is N'-(2,6-difluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide.

Molecular Properties

Compound NameN'-(2,6-difluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide
PubChem CID58608525
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC NameN'-(2,6-difluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide
SMILESCOc1cc(F)c(/N=C(/N)CC(=O)c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C16H13F3N2O2/c1-23-11-6-12(18)16(13(19)7-11)21-15(20)8-14(22)9-2-4-10(17)5-3-9/h2-7H,8H2,1H3,(H2,20,21)
InChIKeyXDRLICIBRZSEKD-UHFFFAOYSA-N
XLogP3.37
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)-3-oxo-N'-(2,4,6-trifluorophenyl)propanimidamide
CID 58608758
methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate
CID 58608673
ethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate
CID 58608682
3-[4-(4-fluorophenoxy)phenyl]-3-oxopropanamide
CID 166949255
N'-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3-oxopropanimidamide
CID 58608744
3-[(4-fluorophenyl)methylimino]-1-(4-methoxyphenyl)propan-1-one
CID 7119778
N-[(3,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 2641916
(2-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methanone
CID 22475212
3-(4-fluorophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 11586950
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione
CID 91159329
4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239651

Frequently Asked Questions

What is the IUPAC name of N'-(2,6-difluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide?
The IUPAC name of N'-(2,6-difluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide (CID 58608525) is N'-(2,6-difluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide.
What is the SMILES notation for N'-(2,6-difluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide?
The canonical SMILES for N'-(2,6-difluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide is COc1cc(F)c(/N=C(/N)CC(=O)c2ccc(F)cc2)c(F)c1.
What is the InChIKey of N'-(2,6-difluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide?
The InChIKey is XDRLICIBRZSEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c1-23-11-6-12(18)16(13(19)7-11)21-15(20)8-14(22)9-2-4-10(17)5-3-9/h2-7H,8H2,1H3,(H2,20,21).
What are the key properties of N'-(2,6-difluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide?
N'-(2,6-difluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide has a molecular weight of 322.29 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,6-difluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide is sourced from PubChem (CID 58608525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).