1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2-fluoro-5-nitrophenyl)urea

C14H9F4N5O5 — CID 13373571

IUPAC1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2-fluoro-5-nitrophenyl)urea
SMILESNc1c(NC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9F4N5O5/c15-8-2-1-7(22(25)26)5-9(8)20-13(24)21-10-3-6(14(16,17)18)4-11(12(10)19)23(27)28/h1-5H,19H2,(H2,20,21,24)
InChIKeyLJDFAYKAKLRHFP-UHFFFAOYSA-N
MW403.25 g/mol
LogP3.89
Rot. Bonds4

About 1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2-fluoro-5-nitrophenyl)urea

1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2-fluoro-5-nitrophenyl)urea (PubChem CID 13373571) has the molecular formula C14H9F4N5O5 and a molecular weight of 403.25 g/mol. Its IUPAC name is 1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2-fluoro-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2-fluoro-5-nitrophenyl)urea
PubChem CID13373571
Molecular FormulaC14H9F4N5O5
Molecular Weight403.25 g/mol
Exact Mass403.05
IUPAC Name1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2-fluoro-5-nitrophenyl)urea
SMILESNc1c(NC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9F4N5O5/c15-8-2-1-7(22(25)26)5-9(8)20-13(24)21-10-3-6(14(16,17)18)4-11(12(10)19)23(27)28/h1-5H,19H2,(H2,20,21,24)
InChIKeyLJDFAYKAKLRHFP-UHFFFAOYSA-N
XLogP3.89
TPSA153.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.25
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2-fluoro-5-nitrophenyl)urea?
The IUPAC name of 1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2-fluoro-5-nitrophenyl)urea (CID 13373571) is 1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2-fluoro-5-nitrophenyl)urea.
What is the SMILES notation for 1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2-fluoro-5-nitrophenyl)urea?
The canonical SMILES for 1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2-fluoro-5-nitrophenyl)urea is Nc1c(NC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2-fluoro-5-nitrophenyl)urea?
The InChIKey is LJDFAYKAKLRHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N5O5/c15-8-2-1-7(22(25)26)5-9(8)20-13(24)21-10-3-6(14(16,17)18)4-11(12(10)19)23(27)28/h1-5H,19H2,(H2,20,21,24).
What are the key properties of 1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2-fluoro-5-nitrophenyl)urea?
1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2-fluoro-5-nitrophenyl)urea has a molecular weight of 403.25 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-3-(2-fluoro-5-nitrophenyl)urea is sourced from PubChem (CID 13373571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).