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

C14H18ClFN2O2 — CID 111424240

IUPAC3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)NC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H18ClFN2O2/c1-3-6-18(7-8-19)14(20)17-10(2)11-4-5-13(16)12(15)9-11/h3-5,9-10,19H,1,6-8H2,2H3,(H,17,20)
InChIKeyKOTHNQBWWIPQBL-UHFFFAOYSA-N
MW300.76 g/mol
LogP2.73
Rot. Bonds6

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

3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea (PubChem CID 111424240) has the molecular formula C14H18ClFN2O2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
PubChem CID111424240
Molecular FormulaC14H18ClFN2O2
Molecular Weight300.76 g/mol
Exact Mass300.10
IUPAC Name3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)NC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H18ClFN2O2/c1-3-6-18(7-8-19)14(20)17-10(2)11-4-5-13(16)12(15)9-11/h3-5,9-10,19H,1,6-8H2,2H3,(H,17,20)
InChIKeyKOTHNQBWWIPQBL-UHFFFAOYSA-N
XLogP2.73
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 52.73
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-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 110904151
3-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424205
3-[1-(4-chlorophenyl)ethyl]-1-(2-hydroxyethyl)-1-propylurea
CID 110894919
3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423865
3-[1-(furan-2-yl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424113
1-(2-hydroxyethyl)-3-propan-2-yl-1-prop-2-enylurea
CID 115633504
1-(3-chloro-4-fluorophenyl)ethylurea
CID 121418014
3-[1-(4-phenylphenyl)ethyl]-1,1-bis(prop-2-enyl)urea
CID 112831836
2-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-N-(prop-2-enylcarbamoyl)acetamide
CID 97333693
3-(3-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111475913
(2R)-2-[[2-hydroxyethyl(prop-2-enyl)carbamoyl]amino]-3-methylbutanoic acid
CID 104869582
3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423625

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea (CID 111424240) is 3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea.
What is the SMILES notation for 3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The canonical SMILES for 3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea is C=CCN(CCO)C(=O)NC(C)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The InChIKey is KOTHNQBWWIPQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O2/c1-3-6-18(7-8-19)14(20)17-10(2)11-4-5-13(16)12(15)9-11/h3-5,9-10,19H,1,6-8H2,2H3,(H,17,20).
What are the key properties of 3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea has a molecular weight of 300.76 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea is sourced from PubChem (CID 111424240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).