4,4,4-trifluorobutylurea

C5H9F3N2O — CID 79037549

IUPAC4,4,4-trifluorobutylurea
SMILESNC(=O)NCCCC(F)(F)F
InChIInChI=1S/C5H9F3N2O/c6-5(7,8)2-1-3-10-4(9)11/h1-3H2,(H3,9,10,11)
InChIKeyQNEHRXYTRHDVPW-UHFFFAOYSA-N
MW170.13 g/mol
LogP1.00
Rot. Bonds3

About 4,4,4-trifluorobutylurea

4,4,4-trifluorobutylurea (PubChem CID 79037549) has the molecular formula C5H9F3N2O and a molecular weight of 170.13 g/mol. Its IUPAC name is 4,4,4-trifluorobutylurea.

Molecular Properties

Compound Name4,4,4-trifluorobutylurea
PubChem CID79037549
Molecular FormulaC5H9F3N2O
Molecular Weight170.13 g/mol
Exact Mass170.07
IUPAC Name4,4,4-trifluorobutylurea
SMILESNC(=O)NCCCC(F)(F)F
InChIInChI=1S/C5H9F3N2O/c6-5(7,8)2-1-3-10-4(9)11/h1-3H2,(H3,9,10,11)
InChIKeyQNEHRXYTRHDVPW-UHFFFAOYSA-N
XLogP1.00
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutylurea?
The IUPAC name of 4,4,4-trifluorobutylurea (CID 79037549) is 4,4,4-trifluorobutylurea.
What is the SMILES notation for 4,4,4-trifluorobutylurea?
The canonical SMILES for 4,4,4-trifluorobutylurea is NC(=O)NCCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutylurea?
The InChIKey is QNEHRXYTRHDVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O/c6-5(7,8)2-1-3-10-4(9)11/h1-3H2,(H3,9,10,11).
What are the key properties of 4,4,4-trifluorobutylurea?
4,4,4-trifluorobutylurea has a molecular weight of 170.13 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutylurea is sourced from PubChem (CID 79037549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).