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

C5H9F3N2O2 — CID 87441168

IUPAC1-(3-hydroxypropyl)-1-(trifluoromethyl)urea
SMILESNC(=O)N(CCCO)C(F)(F)F
InChIInChI=1S/C5H9F3N2O2/c6-5(7,8)10(4(9)12)2-1-3-11/h11H,1-3H2,(H2,9,12)
InChIKeyBLNBWDXIHDAPKC-UHFFFAOYSA-N
MW186.13 g/mol
LogP0.27
Rot. Bonds3

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

1-(3-hydroxypropyl)-1-(trifluoromethyl)urea (PubChem CID 87441168) has the molecular formula C5H9F3N2O2 and a molecular weight of 186.13 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-1-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-1-(trifluoromethyl)urea
PubChem CID87441168
Molecular FormulaC5H9F3N2O2
Molecular Weight186.13 g/mol
Exact Mass186.06
IUPAC Name1-(3-hydroxypropyl)-1-(trifluoromethyl)urea
SMILESNC(=O)N(CCCO)C(F)(F)F
InChIInChI=1S/C5H9F3N2O2/c6-5(7,8)10(4(9)12)2-1-3-11/h11H,1-3H2,(H2,9,12)
InChIKeyBLNBWDXIHDAPKC-UHFFFAOYSA-N
XLogP0.27
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-1-(trifluoromethyl)urea?
The IUPAC name of 1-(3-hydroxypropyl)-1-(trifluoromethyl)urea (CID 87441168) is 1-(3-hydroxypropyl)-1-(trifluoromethyl)urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-1-(trifluoromethyl)urea?
The canonical SMILES for 1-(3-hydroxypropyl)-1-(trifluoromethyl)urea is NC(=O)N(CCCO)C(F)(F)F.
What is the InChIKey of 1-(3-hydroxypropyl)-1-(trifluoromethyl)urea?
The InChIKey is BLNBWDXIHDAPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O2/c6-5(7,8)10(4(9)12)2-1-3-11/h11H,1-3H2,(H2,9,12).
What are the key properties of 1-(3-hydroxypropyl)-1-(trifluoromethyl)urea?
1-(3-hydroxypropyl)-1-(trifluoromethyl)urea has a molecular weight of 186.13 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-1-(trifluoromethyl)urea is sourced from PubChem (CID 87441168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).