[3-(trifluoromethyl)phenyl]methylurea

C9H9F3N2O — CID 1487508

IUPAC[3-(trifluoromethyl)phenyl]methylurea
SMILESNC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)7-3-1-2-6(4-7)5-14-8(13)15/h1-4H,5H2,(H3,13,14,15)
InChIKeyYIKZWHBLEGFJAG-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.87
Rot. Bonds2

About [3-(trifluoromethyl)phenyl]methylurea

[3-(trifluoromethyl)phenyl]methylurea (PubChem CID 1487508) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methylurea.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methylurea
PubChem CID1487508
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name[3-(trifluoromethyl)phenyl]methylurea
SMILESNC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)7-3-1-2-6(4-7)5-14-8(13)15/h1-4H,5H2,(H3,13,14,15)
InChIKeyYIKZWHBLEGFJAG-UHFFFAOYSA-N
XLogP1.87
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methylurea?
The IUPAC name of [3-(trifluoromethyl)phenyl]methylurea (CID 1487508) is [3-(trifluoromethyl)phenyl]methylurea.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methylurea?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methylurea is NC(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methylurea?
The InChIKey is YIKZWHBLEGFJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c10-9(11,12)7-3-1-2-6(4-7)5-14-8(13)15/h1-4H,5H2,(H3,13,14,15).
What are the key properties of [3-(trifluoromethyl)phenyl]methylurea?
[3-(trifluoromethyl)phenyl]methylurea has a molecular weight of 218.18 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methylurea is sourced from PubChem (CID 1487508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).