3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea

C12H14ClFN2O2 — CID 111423865

IUPAC3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H14ClFN2O2/c1-2-5-16(6-7-17)12(18)15-11-4-3-9(13)8-10(11)14/h2-4,8,17H,1,5-7H2,(H,15,18)
InChIKeyQDDMBJKKHLFOOT-UHFFFAOYSA-N
MW272.71 g/mol
LogP2.49
Rot. Bonds5

About 3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea

3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea (PubChem CID 111423865) has the molecular formula C12H14ClFN2O2 and a molecular weight of 272.71 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
PubChem CID111423865
Molecular FormulaC12H14ClFN2O2
Molecular Weight272.71 g/mol
Exact Mass272.07
IUPAC Name3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H14ClFN2O2/c1-2-5-16(6-7-17)12(18)15-11-4-3-9(13)8-10(11)14/h2-4,8,17H,1,5-7H2,(H,15,18)
InChIKeyQDDMBJKKHLFOOT-UHFFFAOYSA-N
XLogP2.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423625
3-(2-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423941
3-(3-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111475913
2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79277035
3-(2,3-dichlorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423861
2-[carboxymethyl-[(4-chloro-2-fluorophenyl)carbamoyl]amino]acetic acid
CID 63645802
2-[(2,4-difluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79264322
3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424240
3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424077
1-(2-hydroxyethyl)-3-phenyl-1-prop-2-enylurea
CID 111423629
N-(4-chloro-2-fluorophenyl)-2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]acetamide
CID 17398186
N-(4-chloro-2-fluorophenyl)pent-4-enamide
CID 155976880

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea (CID 111423865) is 3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea is C=CCN(CCO)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The InChIKey is QDDMBJKKHLFOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O2/c1-2-5-16(6-7-17)12(18)15-11-4-3-9(13)8-10(11)14/h2-4,8,17H,1,5-7H2,(H,15,18).
What are the key properties of 3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea?
3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea has a molecular weight of 272.71 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea is sourced from PubChem (CID 111423865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).