1,1,1-trifluoropropan-2-ylurea

C4H7F3N2O — CID 20505664

IUPAC1,1,1-trifluoropropan-2-ylurea
SMILESCC(NC(N)=O)C(F)(F)F
InChIInChI=1S/C4H7F3N2O/c1-2(4(5,6)7)9-3(8)10/h2H,1H3,(H3,8,9,10)
InChIKeyYOQKBEAESCABGM-UHFFFAOYSA-N
MW156.11 g/mol
LogP0.61
Rot. Bonds1

About 1,1,1-trifluoropropan-2-ylurea

1,1,1-trifluoropropan-2-ylurea (PubChem CID 20505664) has the molecular formula C4H7F3N2O and a molecular weight of 156.11 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-ylurea.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-ylurea
PubChem CID20505664
Molecular FormulaC4H7F3N2O
Molecular Weight156.11 g/mol
Exact Mass156.05
IUPAC Name1,1,1-trifluoropropan-2-ylurea
SMILESCC(NC(N)=O)C(F)(F)F
InChIInChI=1S/C4H7F3N2O/c1-2(4(5,6)7)9-3(8)10/h2H,1H3,(H3,8,9,10)
InChIKeyYOQKBEAESCABGM-UHFFFAOYSA-N
XLogP0.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
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 1,1,1-trifluoropropan-2-ylurea?
The IUPAC name of 1,1,1-trifluoropropan-2-ylurea (CID 20505664) is 1,1,1-trifluoropropan-2-ylurea.
What is the SMILES notation for 1,1,1-trifluoropropan-2-ylurea?
The canonical SMILES for 1,1,1-trifluoropropan-2-ylurea is CC(NC(N)=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-ylurea?
The InChIKey is YOQKBEAESCABGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3N2O/c1-2(4(5,6)7)9-3(8)10/h2H,1H3,(H3,8,9,10).
What are the key properties of 1,1,1-trifluoropropan-2-ylurea?
1,1,1-trifluoropropan-2-ylurea has a molecular weight of 156.11 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-ylurea is sourced from PubChem (CID 20505664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).