(4,4,4-trifluoro-1-hydroxybutan-2-yl)urea

C5H9F3N2O2 — CID 89360509

IUPAC(4,4,4-trifluoro-1-hydroxybutan-2-yl)urea
SMILESNC(=O)NC(CO)CC(F)(F)F
InChIInChI=1S/C5H9F3N2O2/c6-5(7,8)1-3(2-11)10-4(9)12/h3,11H,1-2H2,(H3,9,10,12)
InChIKeyDGOYPJYJKFGNAS-UHFFFAOYSA-N
MW186.13 g/mol
LogP-0.03
Rot. Bonds3

About (4,4,4-trifluoro-1-hydroxybutan-2-yl)urea

(4,4,4-trifluoro-1-hydroxybutan-2-yl)urea (PubChem CID 89360509) has the molecular formula C5H9F3N2O2 and a molecular weight of 186.13 g/mol. Its IUPAC name is (4,4,4-trifluoro-1-hydroxybutan-2-yl)urea.

Molecular Properties

Compound Name(4,4,4-trifluoro-1-hydroxybutan-2-yl)urea
PubChem CID89360509
Molecular FormulaC5H9F3N2O2
Molecular Weight186.13 g/mol
Exact Mass186.06
IUPAC Name(4,4,4-trifluoro-1-hydroxybutan-2-yl)urea
SMILESNC(=O)NC(CO)CC(F)(F)F
InChIInChI=1S/C5H9F3N2O2/c6-5(7,8)1-3(2-11)10-4(9)12/h3,11H,1-2H2,(H3,9,10,12)
InChIKeyDGOYPJYJKFGNAS-UHFFFAOYSA-N
XLogP-0.03
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4,4,4-trifluoro-1-hydroxybutan-2-yl)urea?
The IUPAC name of (4,4,4-trifluoro-1-hydroxybutan-2-yl)urea (CID 89360509) is (4,4,4-trifluoro-1-hydroxybutan-2-yl)urea.
What is the SMILES notation for (4,4,4-trifluoro-1-hydroxybutan-2-yl)urea?
The canonical SMILES for (4,4,4-trifluoro-1-hydroxybutan-2-yl)urea is NC(=O)NC(CO)CC(F)(F)F.
What is the InChIKey of (4,4,4-trifluoro-1-hydroxybutan-2-yl)urea?
The InChIKey is DGOYPJYJKFGNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O2/c6-5(7,8)1-3(2-11)10-4(9)12/h3,11H,1-2H2,(H3,9,10,12).
What are the key properties of (4,4,4-trifluoro-1-hydroxybutan-2-yl)urea?
(4,4,4-trifluoro-1-hydroxybutan-2-yl)urea has a molecular weight of 186.13 g/mol, XLogP of -0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,4-trifluoro-1-hydroxybutan-2-yl)urea is sourced from PubChem (CID 89360509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).