1-(3-hydroxypropyl)-3-(trifluoromethyl)urea

C5H9F3N2O2 — CID 108865955

IUPAC1-(3-hydroxypropyl)-3-(trifluoromethyl)urea
SMILESO=C(NCCCO)NC(F)(F)F
InChIInChI=1S/C5H9F3N2O2/c6-5(7,8)10-4(12)9-2-1-3-11/h11H,1-3H2,(H2,9,10,12)
InChIKeyBUOUXQPEUACSHL-UHFFFAOYSA-N
MW186.13 g/mol
LogP0.19
Rot. Bonds3

About 1-(3-hydroxypropyl)-3-(trifluoromethyl)urea

1-(3-hydroxypropyl)-3-(trifluoromethyl)urea (PubChem CID 108865955) has the molecular formula C5H9F3N2O2 and a molecular weight of 186.13 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-(trifluoromethyl)urea
PubChem CID108865955
Molecular FormulaC5H9F3N2O2
Molecular Weight186.13 g/mol
Exact Mass186.06
IUPAC Name1-(3-hydroxypropyl)-3-(trifluoromethyl)urea
SMILESO=C(NCCCO)NC(F)(F)F
InChIInChI=1S/C5H9F3N2O2/c6-5(7,8)10-4(12)9-2-1-3-11/h11H,1-3H2,(H2,9,10,12)
InChIKeyBUOUXQPEUACSHL-UHFFFAOYSA-N
XLogP0.19
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-(trifluoromethyl)urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-(trifluoromethyl)urea (CID 108865955) is 1-(3-hydroxypropyl)-3-(trifluoromethyl)urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-(trifluoromethyl)urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-(trifluoromethyl)urea is O=C(NCCCO)NC(F)(F)F.
What is the InChIKey of 1-(3-hydroxypropyl)-3-(trifluoromethyl)urea?
The InChIKey is BUOUXQPEUACSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O2/c6-5(7,8)10-4(12)9-2-1-3-11/h11H,1-3H2,(H2,9,10,12).
What are the key properties of 1-(3-hydroxypropyl)-3-(trifluoromethyl)urea?
1-(3-hydroxypropyl)-3-(trifluoromethyl)urea has a molecular weight of 186.13 g/mol, XLogP of 0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-(trifluoromethyl)urea is sourced from PubChem (CID 108865955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).