1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-nitrophenyl)urea

C17H13F6N3O5 — CID 5032760

IUPAC1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1
InChIInChI=1S/C17H13F6N3O5/c18-16(19,20)8-30-13-5-11(6-14(7-13)31-9-17(21,22)23)25-15(27)24-10-1-3-12(4-2-10)26(28)29/h1-7H,8-9H2,(H2,24,25,27)
InChIKeyMBIDOJTXHUGYAN-UHFFFAOYSA-N
MW453.30 g/mol
LogP5.12
Rot. Bonds7

About 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-nitrophenyl)urea

1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-nitrophenyl)urea (PubChem CID 5032760) has the molecular formula C17H13F6N3O5 and a molecular weight of 453.30 g/mol. Its IUPAC name is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-nitrophenyl)urea
PubChem CID5032760
Molecular FormulaC17H13F6N3O5
Molecular Weight453.30 g/mol
Exact Mass453.08
IUPAC Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1
InChIInChI=1S/C17H13F6N3O5/c18-16(19,20)8-30-13-5-11(6-14(7-13)31-9-17(21,22)23)25-15(27)24-10-1-3-12(4-2-10)26(28)29/h1-7H,8-9H2,(H2,24,25,27)
InChIKeyMBIDOJTXHUGYAN-UHFFFAOYSA-N
XLogP5.12
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.30
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-nitrophenyl)urea (CID 5032760) is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-nitrophenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-nitrophenyl)urea?
The InChIKey is MBIDOJTXHUGYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N3O5/c18-16(19,20)8-30-13-5-11(6-14(7-13)31-9-17(21,22)23)25-15(27)24-10-1-3-12(4-2-10)26(28)29/h1-7H,8-9H2,(H2,24,25,27).
What are the key properties of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-nitrophenyl)urea?
1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-nitrophenyl)urea has a molecular weight of 453.30 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 5032760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).