1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea

C8H15F3N2O2 — CID 103736173

IUPAC1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)[C@@H](CO)NC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-5(2)6(3-14)13-7(15)12-4-8(9,10)11/h5-6,14H,3-4H2,1-2H3,(H2,12,13,15)/t6-/m1/s1
InChIKeyONCGKOKCLNVPMR-ZCFIWIBFSA-N
MW228.21 g/mol
LogP0.86
Rot. Bonds4

About 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea

1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 103736173) has the molecular formula C8H15F3N2O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID103736173
Molecular FormulaC8H15F3N2O2
Molecular Weight228.21 g/mol
Exact Mass228.11
IUPAC Name1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)[C@@H](CO)NC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-5(2)6(3-14)13-7(15)12-4-8(9,10)11/h5-6,14H,3-4H2,1-2H3,(H2,12,13,15)/t6-/m1/s1
InChIKeyONCGKOKCLNVPMR-ZCFIWIBFSA-N
XLogP0.86
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea (CID 103736173) is 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea is CC(C)[C@@H](CO)NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is ONCGKOKCLNVPMR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H15F3N2O2/c1-5(2)6(3-14)13-7(15)12-4-8(9,10)11/h5-6,14H,3-4H2,1-2H3,(H2,12,13,15)/t6-/m1/s1.
What are the key properties of 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 228.21 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 103736173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).