3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea

C15H22F3N3O2 — CID 97306065

IUPAC3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
SMILESCc1ccc(CNC(=O)N(C)C[C@@H](O)C(F)(F)F)c(N(C)C)c1
InChIInChI=1S/C15H22F3N3O2/c1-10-5-6-11(12(7-10)20(2)3)8-19-14(23)21(4)9-13(22)15(16,17)18/h5-7,13,22H,8-9H2,1-4H3,(H,19,23)/t13-/m1/s1
InChIKeyGHZHASCVHPKDHP-CYBMUJFWSA-N
MW333.35 g/mol
LogP2.13
Rot. Bonds5

About 3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea

3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea (PubChem CID 97306065) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
PubChem CID97306065
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
SMILESCc1ccc(CNC(=O)N(C)C[C@@H](O)C(F)(F)F)c(N(C)C)c1
InChIInChI=1S/C15H22F3N3O2/c1-10-5-6-11(12(7-10)20(2)3)8-19-14(23)21(4)9-13(22)15(16,17)18/h5-7,13,22H,8-9H2,1-4H3,(H,19,23)/t13-/m1/s1
InChIKeyGHZHASCVHPKDHP-CYBMUJFWSA-N
XLogP2.13
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea?
The IUPAC name of 3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea (CID 97306065) is 3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea.
What is the SMILES notation for 3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea?
The canonical SMILES for 3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea is Cc1ccc(CNC(=O)N(C)C[C@@H](O)C(F)(F)F)c(N(C)C)c1.
What is the InChIKey of 3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea?
The InChIKey is GHZHASCVHPKDHP-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-10-5-6-11(12(7-10)20(2)3)8-19-14(23)21(4)9-13(22)15(16,17)18/h5-7,13,22H,8-9H2,1-4H3,(H,19,23)/t13-/m1/s1.
What are the key properties of 3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea?
3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea has a molecular weight of 333.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea is sourced from PubChem (CID 97306065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).