1-(furan-2-carbonylamino)-3-[3-(trifluoromethyl)phenyl]urea

C13H10F3N3O3 — CID 970703

IUPAC1-(furan-2-carbonylamino)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NNC(=O)c1ccco1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N3O3/c14-13(15,16)8-3-1-4-9(7-8)17-12(21)19-18-11(20)10-5-2-6-22-10/h1-7H,(H,18,20)(H2,17,19,21)
InChIKeyPEHQUOJAAMFCKB-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.76
Rot. Bonds2

About 1-(furan-2-carbonylamino)-3-[3-(trifluoromethyl)phenyl]urea

1-(furan-2-carbonylamino)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 970703) has the molecular formula C13H10F3N3O3 and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-(furan-2-carbonylamino)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(furan-2-carbonylamino)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID970703
Molecular FormulaC13H10F3N3O3
Molecular Weight313.24 g/mol
Exact Mass313.07
IUPAC Name1-(furan-2-carbonylamino)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NNC(=O)c1ccco1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N3O3/c14-13(15,16)8-3-1-4-9(7-8)17-12(21)19-18-11(20)10-5-2-6-22-10/h1-7H,(H,18,20)(H2,17,19,21)
InChIKeyPEHQUOJAAMFCKB-UHFFFAOYSA-N
XLogP2.76
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-carbonylamino)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(furan-2-carbonylamino)-3-[3-(trifluoromethyl)phenyl]urea (CID 970703) is 1-(furan-2-carbonylamino)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(furan-2-carbonylamino)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(furan-2-carbonylamino)-3-[3-(trifluoromethyl)phenyl]urea is O=C(NNC(=O)c1ccco1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(furan-2-carbonylamino)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is PEHQUOJAAMFCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O3/c14-13(15,16)8-3-1-4-9(7-8)17-12(21)19-18-11(20)10-5-2-6-22-10/h1-7H,(H,18,20)(H2,17,19,21).
What are the key properties of 1-(furan-2-carbonylamino)-3-[3-(trifluoromethyl)phenyl]urea?
1-(furan-2-carbonylamino)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 313.24 g/mol, XLogP of 2.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-carbonylamino)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 970703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).