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

C10H13F3N4O — CID 129110011

IUPAC1,3-diamino-1-methyl-3-[2-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCc1c(N(N)C(=O)N(C)N)cccc1C(F)(F)F
InChIInChI=1S/C10H13F3N4O/c1-6-7(10(11,12)13)4-3-5-8(6)17(15)9(18)16(2)14/h3-5H,14-15H2,1-2H3
InChIKeyPTUYRJGPBCKELJ-UHFFFAOYSA-N
MW262.24 g/mol
LogP1.62
Rot. Bonds1

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

1,3-diamino-1-methyl-3-[2-methyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 129110011) has the molecular formula C10H13F3N4O and a molecular weight of 262.24 g/mol. Its IUPAC name is 1,3-diamino-1-methyl-3-[2-methyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-methyl-3-[2-methyl-3-(trifluoromethyl)phenyl]urea
PubChem CID129110011
Molecular FormulaC10H13F3N4O
Molecular Weight262.24 g/mol
Exact Mass262.10
IUPAC Name1,3-diamino-1-methyl-3-[2-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCc1c(N(N)C(=O)N(C)N)cccc1C(F)(F)F
InChIInChI=1S/C10H13F3N4O/c1-6-7(10(11,12)13)4-3-5-8(6)17(15)9(18)16(2)14/h3-5H,14-15H2,1-2H3
InChIKeyPTUYRJGPBCKELJ-UHFFFAOYSA-N
XLogP1.62
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-3-[2-methyl-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1,3-diamino-1-methyl-3-[2-methyl-3-(trifluoromethyl)phenyl]urea (CID 129110011) is 1,3-diamino-1-methyl-3-[2-methyl-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-methyl-3-[2-methyl-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1,3-diamino-1-methyl-3-[2-methyl-3-(trifluoromethyl)phenyl]urea is Cc1c(N(N)C(=O)N(C)N)cccc1C(F)(F)F.
What is the InChIKey of 1,3-diamino-1-methyl-3-[2-methyl-3-(trifluoromethyl)phenyl]urea?
The InChIKey is PTUYRJGPBCKELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O/c1-6-7(10(11,12)13)4-3-5-8(6)17(15)9(18)16(2)14/h3-5H,14-15H2,1-2H3.
What are the key properties of 1,3-diamino-1-methyl-3-[2-methyl-3-(trifluoromethyl)phenyl]urea?
1,3-diamino-1-methyl-3-[2-methyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 262.24 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-methyl-3-[2-methyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 129110011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).