1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea

C9H17F3N2O2 — CID 104581251

IUPAC1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(O)C(C)(C)NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-7(2,8(3,4)16)14-6(15)13-5-9(10,11)12/h16H,5H2,1-4H3,(H2,13,14,15)
InChIKeyBNGIAGYJIDXIEE-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.40
Rot. Bonds3

About 1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea

1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104581251) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID104581251
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Name1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(O)C(C)(C)NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-7(2,8(3,4)16)14-6(15)13-5-9(10,11)12/h16H,5H2,1-4H3,(H2,13,14,15)
InChIKeyBNGIAGYJIDXIEE-UHFFFAOYSA-N
XLogP1.40
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-Hydroxy-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 53542417
1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea
CID 95145635
1-[(2R)-3-hydroxy-3-methylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea
CID 95145636
1-Tert-butyl-3-(3,3-difluoro-2-hydroxypropyl)urea
CID 103761155
1-[3-(Dimethylamino)-2-hydroxy-2-methylpropyl]-3-(2,2,2-trifluoroethyl)urea
CID 103839179
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-(2-Hydroxy-2,3-dimethylpentyl)-3-(3,3,3-trifluoropropyl)urea
CID 111509227
1-(2-Hydroxy-2,3-dimethylbutyl)-3-(3,3,3-trifluoropropyl)urea
CID 111509228
1-(2-Ethyl-2-hydroxybutyl)-3-(3,3,3-trifluoropropyl)urea
CID 111509232
1-(2-Hydroxy-2-methylpropyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 111519649
1-Ethyl-1-(2-hydroxy-2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 111778180

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea (CID 104581251) is 1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea is CC(C)(O)C(C)(C)NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is BNGIAGYJIDXIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-7(2,8(3,4)16)14-6(15)13-5-9(10,11)12/h16H,5H2,1-4H3,(H2,13,14,15).
What are the key properties of 1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.24 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104581251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).