1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea

C11H9F3N2O — CID 115583941

IUPAC1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESC#Cc1cccc(NC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C11H9F3N2O/c1-2-8-4-3-5-9(6-8)16-10(17)15-7-11(12,13)14/h1,3-6H,7H2,(H2,15,16,17)
InChIKeyATFVBOUGWHHRMS-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.35
Rot. Bonds2

About 1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea

1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115583941) has the molecular formula C11H9F3N2O and a molecular weight of 242.20 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115583941
Molecular FormulaC11H9F3N2O
Molecular Weight242.20 g/mol
Exact Mass242.07
IUPAC Name1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESC#Cc1cccc(NC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C11H9F3N2O/c1-2-8-4-3-5-9(6-8)16-10(17)15-7-11(12,13)14/h1,3-6H,7H2,(H2,15,16,17)
InChIKeyATFVBOUGWHHRMS-UHFFFAOYSA-N
XLogP2.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308066
N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924300
3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173240
1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473534
N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide
CID 47033358
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea
CID 111473538
1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894493
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea
CID 72709540
N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide
CID 112838330
1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea
CID 87612797
1-[3-(methoxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 113224218

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea (CID 115583941) is 1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea is C#Cc1cccc(NC(=O)NCC(F)(F)F)c1.
What is the InChIKey of 1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is ATFVBOUGWHHRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O/c1-2-8-4-3-5-9(6-8)16-10(17)15-7-11(12,13)14/h1,3-6H,7H2,(H2,15,16,17).
What are the key properties of 1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea?
1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.20 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115583941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).