1-(2-hydroxyethyl)-1-methyl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea

C12H15F3N2O2 — CID 110024714

IUPAC1-(2-hydroxyethyl)-1-methyl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
SMILESCN(CCO)C(=O)NCCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H15F3N2O2/c1-17(4-5-18)12(19)16-3-2-8-6-9(13)11(15)10(14)7-8/h6-7,18H,2-5H2,1H3,(H,16,19)
InChIKeyCTUVNFUAKRVPRR-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.28
Rot. Bonds5

About 1-(2-hydroxyethyl)-1-methyl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea

1-(2-hydroxyethyl)-1-methyl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea (PubChem CID 110024714) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-1-methyl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-1-methyl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
PubChem CID110024714
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name1-(2-hydroxyethyl)-1-methyl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
SMILESCN(CCO)C(=O)NCCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H15F3N2O2/c1-17(4-5-18)12(19)16-3-2-8-6-9(13)11(15)10(14)7-8/h6-7,18H,2-5H2,1H3,(H,16,19)
InChIKeyCTUVNFUAKRVPRR-UHFFFAOYSA-N
XLogP1.28
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxypropyl)-1-propan-2-yl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
CID 110024736
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-hydroxyethyl)-1-methylurea
CID 108891376
3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-1-(2-hydroxyethyl)-1-methylurea
CID 108891657
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 115603517
N-methyl-2-(3,4,5-trifluorophenyl)ethanamine
CID 64866186
3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122011279
1-[(4-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 51274165
3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid
CID 65063268
3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid
CID 122002816
1-[2-(dimethylamino)ethyl]-1-methyl-3-[(2,3,4,5-tetrafluorophenyl)methyl]urea
CID 122560896
3-(3,5-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431465
3-(2-fluoro-4-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431097

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-1-methyl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The IUPAC name of 1-(2-hydroxyethyl)-1-methyl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea (CID 110024714) is 1-(2-hydroxyethyl)-1-methyl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-1-methyl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The canonical SMILES for 1-(2-hydroxyethyl)-1-methyl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea is CN(CCO)C(=O)NCCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-(2-hydroxyethyl)-1-methyl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The InChIKey is CTUVNFUAKRVPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-17(4-5-18)12(19)16-3-2-8-6-9(13)11(15)10(14)7-8/h6-7,18H,2-5H2,1H3,(H,16,19).
What are the key properties of 1-(2-hydroxyethyl)-1-methyl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
1-(2-hydroxyethyl)-1-methyl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea has a molecular weight of 276.26 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-1-methyl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea is sourced from PubChem (CID 110024714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).