1-methyl-3-(1,1,1-trifluoropropan-2-yl)urea

C5H9F3N2O — CID 89147735

IUPAC1-methyl-3-(1,1,1-trifluoropropan-2-yl)urea
SMILESCNC(=O)NC(C)C(F)(F)F
InChIInChI=1S/C5H9F3N2O/c1-3(5(6,7)8)10-4(11)9-2/h3H,1-2H3,(H2,9,10,11)
InChIKeyXDOHHKBQFXAEQV-UHFFFAOYSA-N
MW170.13 g/mol
LogP0.87
Rot. Bonds1

About 1-methyl-3-(1,1,1-trifluoropropan-2-yl)urea

1-methyl-3-(1,1,1-trifluoropropan-2-yl)urea (PubChem CID 89147735) has the molecular formula C5H9F3N2O and a molecular weight of 170.13 g/mol. Its IUPAC name is 1-methyl-3-(1,1,1-trifluoropropan-2-yl)urea.

Molecular Properties

Compound Name1-methyl-3-(1,1,1-trifluoropropan-2-yl)urea
PubChem CID89147735
Molecular FormulaC5H9F3N2O
Molecular Weight170.13 g/mol
Exact Mass170.07
IUPAC Name1-methyl-3-(1,1,1-trifluoropropan-2-yl)urea
SMILESCNC(=O)NC(C)C(F)(F)F
InChIInChI=1S/C5H9F3N2O/c1-3(5(6,7)8)10-4(11)9-2/h3H,1-2H3,(H2,9,10,11)
InChIKeyXDOHHKBQFXAEQV-UHFFFAOYSA-N
XLogP0.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1,1,1-trifluoropropan-2-yl)urea?
The IUPAC name of 1-methyl-3-(1,1,1-trifluoropropan-2-yl)urea (CID 89147735) is 1-methyl-3-(1,1,1-trifluoropropan-2-yl)urea.
What is the SMILES notation for 1-methyl-3-(1,1,1-trifluoropropan-2-yl)urea?
The canonical SMILES for 1-methyl-3-(1,1,1-trifluoropropan-2-yl)urea is CNC(=O)NC(C)C(F)(F)F.
What is the InChIKey of 1-methyl-3-(1,1,1-trifluoropropan-2-yl)urea?
The InChIKey is XDOHHKBQFXAEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O/c1-3(5(6,7)8)10-4(11)9-2/h3H,1-2H3,(H2,9,10,11).
What are the key properties of 1-methyl-3-(1,1,1-trifluoropropan-2-yl)urea?
1-methyl-3-(1,1,1-trifluoropropan-2-yl)urea has a molecular weight of 170.13 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1,1,1-trifluoropropan-2-yl)urea is sourced from PubChem (CID 89147735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).