1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea

C14H20ClFN2O3 — CID 75435552

IUPAC1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea
SMILESCOC(C)(C)CNC(=O)NCC(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H20ClFN2O3/c1-14(2,21-3)8-18-13(20)17-7-12(19)9-4-5-10(15)11(16)6-9/h4-6,12,19H,7-8H2,1-3H3,(H2,17,18,20)
InChIKeyQLBDQPZQWFAIDD-UHFFFAOYSA-N
MW318.78 g/mol
LogP2.24
Rot. Bonds6

About 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea

1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea (PubChem CID 75435552) has the molecular formula C14H20ClFN2O3 and a molecular weight of 318.78 g/mol. Its IUPAC name is 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea.

Molecular Properties

Compound Name1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea
PubChem CID75435552
Molecular FormulaC14H20ClFN2O3
Molecular Weight318.78 g/mol
Exact Mass318.11
IUPAC Name1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea
SMILESCOC(C)(C)CNC(=O)NCC(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H20ClFN2O3/c1-14(2,21-3)8-18-13(20)17-7-12(19)9-4-5-10(15)11(16)6-9/h4-6,12,19H,7-8H2,1-3H3,(H2,17,18,20)
InChIKeyQLBDQPZQWFAIDD-UHFFFAOYSA-N
XLogP2.24
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea?
The IUPAC name of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea (CID 75435552) is 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea.
What is the SMILES notation for 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea?
The canonical SMILES for 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea is COC(C)(C)CNC(=O)NCC(O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea?
The InChIKey is QLBDQPZQWFAIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O3/c1-14(2,21-3)8-18-13(20)17-7-12(19)9-4-5-10(15)11(16)6-9/h4-6,12,19H,7-8H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea?
1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea has a molecular weight of 318.78 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea is sourced from PubChem (CID 75435552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).