1-amino-3-[3-methoxy-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]phenyl]urea

C15H14F3N3O3 — CID 144838302

IUPAC1-amino-3-[3-methoxy-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]phenyl]urea
SMILESCOc1cccc(NC(=O)NN)c1/C=C/c1cc(C(F)(F)F)co1
InChIInChI=1S/C15H14F3N3O3/c1-23-13-4-2-3-12(20-14(22)21-19)11(13)6-5-10-7-9(8-24-10)15(16,17)18/h2-8H,19H2,1H3,(H2,20,21,22)/b6-5+
InChIKeyOGQPWISKUUJICK-AATRIKPKSA-N
MW341.29 g/mol
LogP3.47
Rot. Bonds4

About 1-amino-3-[3-methoxy-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]phenyl]urea

1-amino-3-[3-methoxy-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]phenyl]urea (PubChem CID 144838302) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-amino-3-[3-methoxy-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[3-methoxy-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]phenyl]urea
PubChem CID144838302
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Name1-amino-3-[3-methoxy-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]phenyl]urea
SMILESCOc1cccc(NC(=O)NN)c1/C=C/c1cc(C(F)(F)F)co1
InChIInChI=1S/C15H14F3N3O3/c1-23-13-4-2-3-12(20-14(22)21-19)11(13)6-5-10-7-9(8-24-10)15(16,17)18/h2-8H,19H2,1H3,(H2,20,21,22)/b6-5+
InChIKeyOGQPWISKUUJICK-AATRIKPKSA-N
XLogP3.47
TPSA89.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-methoxy-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]phenyl]urea?
The IUPAC name of 1-amino-3-[3-methoxy-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]phenyl]urea (CID 144838302) is 1-amino-3-[3-methoxy-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]phenyl]urea.
What is the SMILES notation for 1-amino-3-[3-methoxy-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]phenyl]urea?
The canonical SMILES for 1-amino-3-[3-methoxy-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]phenyl]urea is COc1cccc(NC(=O)NN)c1/C=C/c1cc(C(F)(F)F)co1.
What is the InChIKey of 1-amino-3-[3-methoxy-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]phenyl]urea?
The InChIKey is OGQPWISKUUJICK-AATRIKPKSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c1-23-13-4-2-3-12(20-14(22)21-19)11(13)6-5-10-7-9(8-24-10)15(16,17)18/h2-8H,19H2,1H3,(H2,20,21,22)/b6-5+.
What are the key properties of 1-amino-3-[3-methoxy-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]phenyl]urea?
1-amino-3-[3-methoxy-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]phenyl]urea has a molecular weight of 341.29 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-methoxy-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]phenyl]urea is sourced from PubChem (CID 144838302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).