1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea

C12H13FN2O2 — CID 110893329

IUPAC1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)NCC(O)c1ccc(F)cc1
InChIInChI=1S/C12H13FN2O2/c1-2-7-14-12(17)15-8-11(16)9-3-5-10(13)6-4-9/h1,3-6,11,16H,7-8H2,(H2,14,15,17)
InChIKeyATYVPPJQOYKEGF-UHFFFAOYSA-N
MW236.25 g/mol
LogP0.79
Rot. Bonds4

About 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea

1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea (PubChem CID 110893329) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea
PubChem CID110893329
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)NCC(O)c1ccc(F)cc1
InChIInChI=1S/C12H13FN2O2/c1-2-7-14-12(17)15-8-11(16)9-3-5-10(13)6-4-9/h1,3-6,11,16H,7-8H2,(H2,14,15,17)
InChIKeyATYVPPJQOYKEGF-UHFFFAOYSA-N
XLogP0.79
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 50.79
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-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(3-methylbutan-2-yl)urea
CID 110893315
1-[(1-ethylcyclopropyl)methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 111833784
1-(2-chlorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 110890317
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea
CID 111482920
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea
CID 111108600
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]urea
CID 110895643
N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-N-prop-2-ynylpropanediamide
CID 110017543
1-(2,2-difluoroethyl)-3-prop-2-ynylurea
CID 126992022
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylethyl)urea
CID 110893367
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 110896199
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(3-methylphenyl)methyl]urea
CID 110893364
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 110893336

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea (CID 110893329) is 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea is C#CCNC(=O)NCC(O)c1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea?
The InChIKey is ATYVPPJQOYKEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-2-7-14-12(17)15-8-11(16)9-3-5-10(13)6-4-9/h1,3-6,11,16H,7-8H2,(H2,14,15,17).
What are the key properties of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea?
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea has a molecular weight of 236.25 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea is sourced from PubChem (CID 110893329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).