1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea

C12H15F3N2O3 — CID 75397893

IUPAC1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN(C[C@H](O)CO)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O3/c1-17(6-8(19)7-18)11(20)16-10-5-3-2-4-9(10)12(13,14)15/h2-5,8,18-19H,6-7H2,1H3,(H,16,20)/t8-/m0/s1
InChIKeyHDFHUGPWNLDPKX-QMMMGPOBSA-N
MW292.26 g/mol
LogP1.52
Rot. Bonds4

About 1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea

1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 75397893) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID75397893
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN(C[C@H](O)CO)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O3/c1-17(6-8(19)7-18)11(20)16-10-5-3-2-4-9(10)12(13,14)15/h2-5,8,18-19H,6-7H2,1H3,(H,16,20)/t8-/m0/s1
InChIKeyHDFHUGPWNLDPKX-QMMMGPOBSA-N
XLogP1.52
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2,3-dihydroxypropyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
CID 97285673
3-(2-tert-butylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 110903895
1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314609
1-(2,3-dihydroxypropyl)-3-[2-(3,5-dimethylpyrazolidin-4-yl)sulfanylphenyl]-1-methylurea
CID 134099261
1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(2-methylprop-2-enoxy)phenyl]urea
CID 97284865
1-(3-amino-3-hydroxyiminopropyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314437
1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 79023676
1-(4-aminobutan-2-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 63225617
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 111858807
3-(2-fluorophenyl)-1-(2-hydroxypropyl)-1-methylurea
CID 62334084
1-ethyl-1-phenyl-3-[2-(trifluoromethyl)phenyl]urea
CID 108887668

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea (CID 75397893) is 1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea is CN(C[C@H](O)CO)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is HDFHUGPWNLDPKX-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-17(6-8(19)7-18)11(20)16-10-5-3-2-4-9(10)12(13,14)15/h2-5,8,18-19H,6-7H2,1H3,(H,16,20)/t8-/m0/s1.
What are the key properties of 1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 292.26 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 75397893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).