3,3,3-trifluoropropylurea

C4H7F3N2O — CID 63227307

IUPAC3,3,3-trifluoropropylurea
SMILESNC(=O)NCCC(F)(F)F
InChIInChI=1S/C4H7F3N2O/c5-4(6,7)1-2-9-3(8)10/h1-2H2,(H3,8,9,10)
InChIKeyFFDNJXRIMTZENO-UHFFFAOYSA-N
MW156.11 g/mol
LogP0.61
Rot. Bonds2

About 3,3,3-trifluoropropylurea

3,3,3-trifluoropropylurea (PubChem CID 63227307) has the molecular formula C4H7F3N2O and a molecular weight of 156.11 g/mol. Its IUPAC name is 3,3,3-trifluoropropylurea.

Molecular Properties

Compound Name3,3,3-trifluoropropylurea
PubChem CID63227307
Molecular FormulaC4H7F3N2O
Molecular Weight156.11 g/mol
Exact Mass156.05
IUPAC Name3,3,3-trifluoropropylurea
SMILESNC(=O)NCCC(F)(F)F
InChIInChI=1S/C4H7F3N2O/c5-4(6,7)1-2-9-3(8)10/h1-2H2,(H3,8,9,10)
InChIKeyFFDNJXRIMTZENO-UHFFFAOYSA-N
XLogP0.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.11
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropylurea?
The IUPAC name of 3,3,3-trifluoropropylurea (CID 63227307) is 3,3,3-trifluoropropylurea.
What is the SMILES notation for 3,3,3-trifluoropropylurea?
The canonical SMILES for 3,3,3-trifluoropropylurea is NC(=O)NCCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropylurea?
The InChIKey is FFDNJXRIMTZENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3N2O/c5-4(6,7)1-2-9-3(8)10/h1-2H2,(H3,8,9,10).
What are the key properties of 3,3,3-trifluoropropylurea?
3,3,3-trifluoropropylurea has a molecular weight of 156.11 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropylurea is sourced from PubChem (CID 63227307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).