1-(3-ethynylphenyl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea

C17H15FN2O2 — CID 75877588

IUPAC1-(3-ethynylphenyl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea
SMILESC#Cc1cccc(NC(=O)NCC(O)c2ccccc2F)c1
InChIInChI=1S/C17H15FN2O2/c1-2-12-6-5-7-13(10-12)20-17(22)19-11-16(21)14-8-3-4-9-15(14)18/h1,3-10,16,21H,11H2,(H2,19,20,22)
InChIKeyYCBOMKQJWCNQNI-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.66
Rot. Bonds4

About 1-(3-ethynylphenyl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea

1-(3-ethynylphenyl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea (PubChem CID 75877588) has the molecular formula C17H15FN2O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea
PubChem CID75877588
Molecular FormulaC17H15FN2O2
Molecular Weight298.32 g/mol
Exact Mass298.11
IUPAC Name1-(3-ethynylphenyl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea
SMILESC#Cc1cccc(NC(=O)NCC(O)c2ccccc2F)c1
InChIInChI=1S/C17H15FN2O2/c1-2-12-6-5-7-13(10-12)20-17(22)19-11-16(21)14-8-3-4-9-15(14)18/h1,3-10,16,21H,11H2,(H2,19,20,22)
InChIKeyYCBOMKQJWCNQNI-UHFFFAOYSA-N
XLogP2.66
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 94809233
2-(3-ethynylanilino)-1-(2-fluorophenyl)ethanol
CID 60902359
1-(3,5-difluorophenyl)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 94811823
1-(4-cyanophenyl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 51724842
N-(3-ethynylphenyl)-2-[[2-(2-fluorophenyl)-2-hydroxyethyl]-methylamino]acetamide
CID 110898649
1-[3-(ethoxymethyl)phenyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 110923034
N-[4-[[2-(2-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]acetamide
CID 51080282
1-(3-cyanophenyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
CID 111450124
1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylphenyl)urea
CID 51939745
1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431275
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 52580627
1-(4-ethylphenyl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 51944583

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea?
The IUPAC name of 1-(3-ethynylphenyl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea (CID 75877588) is 1-(3-ethynylphenyl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea.
What is the SMILES notation for 1-(3-ethynylphenyl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea?
The canonical SMILES for 1-(3-ethynylphenyl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea is C#Cc1cccc(NC(=O)NCC(O)c2ccccc2F)c1.
What is the InChIKey of 1-(3-ethynylphenyl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea?
The InChIKey is YCBOMKQJWCNQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2/c1-2-12-6-5-7-13(10-12)20-17(22)19-11-16(21)14-8-3-4-9-15(14)18/h1,3-10,16,21H,11H2,(H2,19,20,22).
What are the key properties of 1-(3-ethynylphenyl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea?
1-(3-ethynylphenyl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea has a molecular weight of 298.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea is sourced from PubChem (CID 75877588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).