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

C12H14BrFN2O2 — CID 111475913

IUPAC3-(3-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C12H14BrFN2O2/c1-2-5-16(6-7-17)12(18)15-9-3-4-11(14)10(13)8-9/h2-4,8,17H,1,5-7H2,(H,15,18)
InChIKeyCWPPRVYPONVMPM-UHFFFAOYSA-N
MW317.16 g/mol
LogP2.60
Rot. Bonds5

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

3-(3-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea (PubChem CID 111475913) has the molecular formula C12H14BrFN2O2 and a molecular weight of 317.16 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
PubChem CID111475913
Molecular FormulaC12H14BrFN2O2
Molecular Weight317.16 g/mol
Exact Mass316.02
IUPAC Name3-(3-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C12H14BrFN2O2/c1-2-5-16(6-7-17)12(18)15-9-3-4-11(14)10(13)8-9/h2-4,8,17H,1,5-7H2,(H,15,18)
InChIKeyCWPPRVYPONVMPM-UHFFFAOYSA-N
XLogP2.60
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 52.60
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-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423941
3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423865
1-(2-hydroxyethyl)-3-phenyl-1-prop-2-enylurea
CID 111423629
1-(2-hydroxyethyl)-1-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]urea
CID 115633231
3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423625
2-fluoro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid
CID 103339889
4-[[2-hydroxyethyl(prop-2-enyl)carbamoyl]amino]-2-methoxybenzoic acid
CID 107209575
1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)-1-prop-2-enylurea
CID 111426579
1-(2-hydroxyethyl)-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1-prop-2-enylurea
CID 111840807
1-(2-hydroxyethyl)-3-(2-propan-2-ylindazol-5-yl)-1-prop-2-enylurea
CID 111618107
3-(3-bromo-4-methylphenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea
CID 111925952
2-amino-N-(3-bromo-4-fluorophenyl)pent-4-enamide
CID 104778206

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea (CID 111475913) is 3-(3-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea is C=CCN(CCO)C(=O)Nc1ccc(F)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The InChIKey is CWPPRVYPONVMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O2/c1-2-5-16(6-7-17)12(18)15-9-3-4-11(14)10(13)8-9/h2-4,8,17H,1,5-7H2,(H,15,18).
What are the key properties of 3-(3-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea?
3-(3-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea has a molecular weight of 317.16 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea is sourced from PubChem (CID 111475913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).