3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(3,3,3-trifluoro-2-methylpropylidene)amino]urea

C13H15ClF3N3O2 — CID 134111023

IUPAC3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(3,3,3-trifluoro-2-methylpropylidene)amino]urea
SMILESCC(/C=N/N(CCO)C(=O)Nc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C13H15ClF3N3O2/c1-9(13(15,16)17)8-18-20(6-7-21)12(22)19-11-4-2-10(14)3-5-11/h2-5,8-9,21H,6-7H2,1H3,(H,19,22)/b18-8+
InChIKeyHMEVVKFTQGAWAT-QGMBQPNBSA-N
MW337.73 g/mol
LogP3.35
Rot. Bonds5

About 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(3,3,3-trifluoro-2-methylpropylidene)amino]urea

3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(3,3,3-trifluoro-2-methylpropylidene)amino]urea (PubChem CID 134111023) has the molecular formula C13H15ClF3N3O2 and a molecular weight of 337.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(3,3,3-trifluoro-2-methylpropylidene)amino]urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(3,3,3-trifluoro-2-methylpropylidene)amino]urea
PubChem CID134111023
Molecular FormulaC13H15ClF3N3O2
Molecular Weight337.73 g/mol
Exact Mass337.08
IUPAC Name3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(3,3,3-trifluoro-2-methylpropylidene)amino]urea
SMILESCC(/C=N/N(CCO)C(=O)Nc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C13H15ClF3N3O2/c1-9(13(15,16)17)8-18-20(6-7-21)12(22)19-11-4-2-10(14)3-5-11/h2-5,8-9,21H,6-7H2,1H3,(H,19,22)/b18-8+
InChIKeyHMEVVKFTQGAWAT-QGMBQPNBSA-N
XLogP3.35
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea
CID 111115015
3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-(2-methoxyethyl)urea
CID 115608745
3-(4-chlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 21430064
1-[2-(4-bromophenyl)ethyl]-3-(4-chlorophenyl)-1-[(E)-(4-chlorophenyl)methylideneamino]urea
CID 134093000
N-(4-chlorophenyl)-4,4,4-trifluorobutanamide
CID 155941225
1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea
CID 76911457
3-(4-chlorophenyl)-1-methyl-1-(trichloromethylsulfanyl)urea
CID 21449176
4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 60827606
3-(4-chlorophenyl)-1-ethyl-1-[(2R)-2-hydroxypropyl]urea
CID 94777007
3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid
CID 60828115
1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 94863126
3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(2-oxo-2-thiophen-2-ylethylidene)amino]thiourea
CID 134118666

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(3,3,3-trifluoro-2-methylpropylidene)amino]urea?
The IUPAC name of 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(3,3,3-trifluoro-2-methylpropylidene)amino]urea (CID 134111023) is 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(3,3,3-trifluoro-2-methylpropylidene)amino]urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(3,3,3-trifluoro-2-methylpropylidene)amino]urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(3,3,3-trifluoro-2-methylpropylidene)amino]urea is CC(/C=N/N(CCO)C(=O)Nc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(3,3,3-trifluoro-2-methylpropylidene)amino]urea?
The InChIKey is HMEVVKFTQGAWAT-QGMBQPNBSA-N. The full InChI is InChI=1S/C13H15ClF3N3O2/c1-9(13(15,16)17)8-18-20(6-7-21)12(22)19-11-4-2-10(14)3-5-11/h2-5,8-9,21H,6-7H2,1H3,(H,19,22)/b18-8+.
What are the key properties of 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(3,3,3-trifluoro-2-methylpropylidene)amino]urea?
3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(3,3,3-trifluoro-2-methylpropylidene)amino]urea has a molecular weight of 337.73 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(3,3,3-trifluoro-2-methylpropylidene)amino]urea is sourced from PubChem (CID 134111023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).