3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea

C11H14F3N3O — CID 79152321

IUPAC3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)Nc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H14F3N3O/c1-3-17(2)10(18)16-9-5-4-7(6-8(9)15)11(12,13)14/h4-6H,3,15H2,1-2H3,(H,16,18)
InChIKeyCMJNDYXPHNINMW-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.77
Rot. Bonds2

About 3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea

3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea (PubChem CID 79152321) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
PubChem CID79152321
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)Nc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H14F3N3O/c1-3-17(2)10(18)16-9-5-4-7(6-8(9)15)11(12,13)14/h4-6H,3,15H2,1-2H3,(H,16,18)
InChIKeyCMJNDYXPHNINMW-UHFFFAOYSA-N
XLogP2.77
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea?
The IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea (CID 79152321) is 3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea.
What is the SMILES notation for 3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea?
The canonical SMILES for 3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea is CCN(C)C(=O)Nc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea?
The InChIKey is CMJNDYXPHNINMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c1-3-17(2)10(18)16-9-5-4-7(6-8(9)15)11(12,13)14/h4-6H,3,15H2,1-2H3,(H,16,18).
What are the key properties of 3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea?
3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea has a molecular weight of 261.25 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea is sourced from PubChem (CID 79152321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).