1-(2-hydroxy-2-methyl-4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]urea

C19H21F3N2O2 — CID 52992717

IUPAC1-(2-hydroxy-2-methyl-4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(O)(CCc1ccccc1)CNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H21F3N2O2/c1-18(26,12-11-14-5-3-2-4-6-14)13-23-17(25)24-16-9-7-15(8-10-16)19(20,21)22/h2-10,26H,11-13H2,1H3,(H2,23,24,25)
InChIKeyOWVNDNOHFZQWOB-UHFFFAOYSA-N
MW366.38 g/mol
LogP4.21
Rot. Bonds6

About 1-(2-hydroxy-2-methyl-4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]urea

1-(2-hydroxy-2-methyl-4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 52992717) has the molecular formula C19H21F3N2O2 and a molecular weight of 366.38 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methyl-4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-methyl-4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID52992717
Molecular FormulaC19H21F3N2O2
Molecular Weight366.38 g/mol
Exact Mass366.16
IUPAC Name1-(2-hydroxy-2-methyl-4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(O)(CCc1ccccc1)CNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H21F3N2O2/c1-18(26,12-11-14-5-3-2-4-6-14)13-23-17(25)24-16-9-7-15(8-10-16)19(20,21)22/h2-10,26H,11-13H2,1H3,(H2,23,24,25)
InChIKeyOWVNDNOHFZQWOB-UHFFFAOYSA-N
XLogP4.21
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-Octyl-N'-(4-((4-(((octylamino)carbonyl)amino)phenyl)methyl)phenyl)urea
CID 14299396
N-(4-Methylphenyl)-N'-(4-phenylbutyl)urea
CID 24818670
4,4'-Methylenebis(1-methyl-3-phenylurea)
CID 5228738
N-{4-[(4-{[(Octadecylamino)carbonyl]amino}phenyl)methyl]phenyl}-N'-octylurea
CID 118458088
1-(4-Methylphenyl)-3-(3-phenylpropyl)urea
CID 2237279
4,4'-Methylenebis(1-butyl-3-phenylurea)
CID 3576105
Urea, N,N''-(methylenedi-4,1-phenylene)bis[N'-dodecyl-
CID 14299395
N-(4-fluorobenzyl)-N'-(4-isopropylphenyl)urea
CID 16189364
(2S)-3-phenyl-2-[({[4-(trifluoromethyl)phenyl]amino}carbonyl) amino]propanoic acid
CID 22161394
US10023559, Example 105
CID 118903279
US10023559, Example 113
CID 118903443
3,3'-Dioctadecyl-1,1'-methylenebis(4,1-phenylene)diurea
CID 14299393

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methyl-4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-hydroxy-2-methyl-4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 52992717) is 1-(2-hydroxy-2-methyl-4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2-methyl-4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-hydroxy-2-methyl-4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]urea is CC(O)(CCc1ccccc1)CNC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-hydroxy-2-methyl-4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is OWVNDNOHFZQWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O2/c1-18(26,12-11-14-5-3-2-4-6-14)13-23-17(25)24-16-9-7-15(8-10-16)19(20,21)22/h2-10,26H,11-13H2,1H3,(H2,23,24,25).
What are the key properties of 1-(2-hydroxy-2-methyl-4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(2-hydroxy-2-methyl-4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 366.38 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methyl-4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52992717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).