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

C8H15F3N2O2 — CID 95145635

IUPAC1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESC[C@H](NC(=O)NCC(F)(F)F)C(C)(C)O
InChIInChI=1S/C8H15F3N2O2/c1-5(7(2,3)15)13-6(14)12-4-8(9,10)11/h5,15H,4H2,1-3H3,(H2,12,13,14)/t5-/m0/s1
InChIKeyLUVHIRREPQTCJE-YFKPBYRVSA-N
MW228.21 g/mol
LogP1.01
Rot. Bonds3

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

1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 95145635) has the molecular formula C8H15F3N2O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID95145635
Molecular FormulaC8H15F3N2O2
Molecular Weight228.21 g/mol
Exact Mass228.11
IUPAC Name1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESC[C@H](NC(=O)NCC(F)(F)F)C(C)(C)O
InChIInChI=1S/C8H15F3N2O2/c1-5(7(2,3)15)13-6(14)12-4-8(9,10)11/h5,15H,4H2,1-3H3,(H2,12,13,14)/t5-/m0/s1
InChIKeyLUVHIRREPQTCJE-YFKPBYRVSA-N
XLogP1.01
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-N-[(2R)-3-methylbutan-2-yl]-3-(trifluoromethyl)azetidine-1-carboxamide
CID 164821528
3-hydroxy-N-propan-2-yl-3-(trifluoromethyl)azetidine-1-carboxamide
CID 167135154
1-Tert-butyl-3-(1,1,1-trifluoro-3-hydroxypropan-2-yl)urea
CID 177087461
1-(3-Hydroxy-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 53542417
1-[(2R)-3-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea
CID 95145636
1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea
CID 103736173
1-[3-(Dimethylamino)-2-hydroxy-2-methylpropyl]-3-(2,2,2-trifluoroethyl)urea
CID 103839179
1-(3-Hydroxy-2,3-dimethylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104581251
1-(1-Hydroxypropan-2-yl)-1-methyl-3-(3,3,3-trifluoropropyl)urea
CID 109924455
1-(2-Ethyl-2-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea
CID 110909659
1-(2-Hydroxy-2,3-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
CID 111119268
1-(1-Hydroxypropan-2-yl)-3-(3,3,3-trifluoropropyl)urea
CID 111509204

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea (CID 95145635) is 1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea is C[C@H](NC(=O)NCC(F)(F)F)C(C)(C)O.
What is the InChIKey of 1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is LUVHIRREPQTCJE-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H15F3N2O2/c1-5(7(2,3)15)13-6(14)12-4-8(9,10)11/h5,15H,4H2,1-3H3,(H2,12,13,14)/t5-/m0/s1.
What are the key properties of 1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 228.21 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 95145635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).