1,3-diamino-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]urea

C9H11F3N4O2 — CID 144830670

IUPAC1,3-diamino-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]urea
SMILESNNC(=O)N(N)c1cccc(C(F)(F)F)c1CO
InChIInChI=1S/C9H11F3N4O2/c10-9(11,12)6-2-1-3-7(5(6)4-17)16(14)8(18)15-13/h1-3,17H,4,13-14H2,(H,15,18)
InChIKeyCVWLWOZYCIEALU-UHFFFAOYSA-N
MW264.21 g/mol
LogP0.46
Rot. Bonds2

About 1,3-diamino-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]urea

1,3-diamino-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 144830670) has the molecular formula C9H11F3N4O2 and a molecular weight of 264.21 g/mol. Its IUPAC name is 1,3-diamino-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]urea
PubChem CID144830670
Molecular FormulaC9H11F3N4O2
Molecular Weight264.21 g/mol
Exact Mass264.08
IUPAC Name1,3-diamino-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]urea
SMILESNNC(=O)N(N)c1cccc(C(F)(F)F)c1CO
InChIInChI=1S/C9H11F3N4O2/c10-9(11,12)6-2-1-3-7(5(6)4-17)16(14)8(18)15-13/h1-3,17H,4,13-14H2,(H,15,18)
InChIKeyCVWLWOZYCIEALU-UHFFFAOYSA-N
XLogP0.46
TPSA104.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 50.46
H-Bond Donors ≤ 54
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 1,3-diamino-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1,3-diamino-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]urea (CID 144830670) is 1,3-diamino-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]urea is NNC(=O)N(N)c1cccc(C(F)(F)F)c1CO.
What is the InChIKey of 1,3-diamino-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is CVWLWOZYCIEALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O2/c10-9(11,12)6-2-1-3-7(5(6)4-17)16(14)8(18)15-13/h1-3,17H,4,13-14H2,(H,15,18).
What are the key properties of 1,3-diamino-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]urea?
1,3-diamino-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 264.21 g/mol, XLogP of 0.46, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 144830670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).