1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea

C11H13F3N2O2 — CID 79023676

IUPAC1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESC[C@@H](CO)NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O2/c1-7(6-17)15-10(18)16-9-5-3-2-4-8(9)11(12,13)14/h2-5,7,17H,6H2,1H3,(H2,15,16,18)/t7-/m0/s1
InChIKeyOUTXOSXGWXSDFY-ZETCQYMHSA-N
MW262.23 g/mol
LogP2.21
Rot. Bonds3

About 1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea

1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 79023676) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID79023676
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESC[C@@H](CO)NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O2/c1-7(6-17)15-10(18)16-9-5-3-2-4-8(9)11(12,13)14/h2-5,7,17H,6H2,1H3,(H2,15,16,18)/t7-/m0/s1
InChIKeyOUTXOSXGWXSDFY-ZETCQYMHSA-N
XLogP2.21
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 62092794
1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 51944178
1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 94818398
1-(1-hydroxypropan-2-yl)-3-(2-methoxyphenyl)urea
CID 43417318
1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 66106705
1-(2,3-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890295
1-(1-hydroxypropan-2-yl)-3-(2-methylsulfonylphenyl)urea
CID 51080334
N-(2-tert-butylphenyl)-N'-(1-hydroxypropan-2-yl)oxamide
CID 47228973
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51983515
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 110890752
3-methyl-N-(2-phenylethyl)-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanamide
CID 42703737
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea (CID 79023676) is 1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea is C[C@@H](CO)NC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is OUTXOSXGWXSDFY-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-7(6-17)15-10(18)16-9-5-3-2-4-8(9)11(12,13)14/h2-5,7,17H,6H2,1H3,(H2,15,16,18)/t7-/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 262.23 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 79023676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).