1-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]-3-(2,2,2-trifluoroethyl)urea

C11H13F3N4O3 — CID 107469760

IUPAC1-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCOc1cccc(/C(N)=N/O)c1NC(=O)NCC(F)(F)F
InChIInChI=1S/C11H13F3N4O3/c1-21-7-4-2-3-6(9(15)18-20)8(7)17-10(19)16-5-11(12,13)14/h2-4,20H,5H2,1H3,(H2,15,18)(H2,16,17,19)
InChIKeyUAQSZNCDGPABNW-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.47
Rot. Bonds4

About 1-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]-3-(2,2,2-trifluoroethyl)urea

1-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 107469760) has the molecular formula C11H13F3N4O3 and a molecular weight of 306.24 g/mol. Its IUPAC name is 1-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID107469760
Molecular FormulaC11H13F3N4O3
Molecular Weight306.24 g/mol
Exact Mass306.09
IUPAC Name1-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCOc1cccc(/C(N)=N/O)c1NC(=O)NCC(F)(F)F
InChIInChI=1S/C11H13F3N4O3/c1-21-7-4-2-3-6(9(15)18-20)8(7)17-10(19)16-5-11(12,13)14/h2-4,20H,5H2,1H3,(H2,15,18)(H2,16,17,19)
InChIKeyUAQSZNCDGPABNW-UHFFFAOYSA-N
XLogP1.47
TPSA108.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.47
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-3-carboxamide
CID 107469648
5-chloro-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-2-carboxamide
CID 107469649
1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 107800938
1-(2,6-dibromophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 107598645
2-methoxy-4-(2,2,2-trifluoroethylcarbamoylamino)benzoic acid
CID 107208858
N'-hydroxy-3-methoxy-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzenecarboximidamide
CID 107469795
1-(2,6-dimethoxyphenyl)-3-(2-methoxyethyl)urea
CID 108867809
1-(2,6-dimethoxyphenyl)-3-(2-methylpropyl)urea
CID 108867808
1-(2-carbamothioyl-6-methoxyphenyl)-3-phenylurea
CID 107468600
3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 108867767
1-benzyl-3-(2,6-dimethoxyphenyl)urea
CID 108867833
1-(2,6-dimethoxyphenyl)-3-(2-hydroxypropyl)urea
CID 108867914

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]-3-(2,2,2-trifluoroethyl)urea (CID 107469760) is 1-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]-3-(2,2,2-trifluoroethyl)urea is COc1cccc(/C(N)=N/O)c1NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is UAQSZNCDGPABNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3/c1-21-7-4-2-3-6(9(15)18-20)8(7)17-10(19)16-5-11(12,13)14/h2-4,20H,5H2,1H3,(H2,15,18)(H2,16,17,19).
What are the key properties of 1-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 306.24 g/mol, XLogP of 1.47, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 107469760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).