1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyloxolan-2-yl)methyl]urea

C15H20ClFN2O3 — CID 75435564

IUPAC1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyloxolan-2-yl)methyl]urea
SMILESCC1(CNC(=O)NCC(O)c2ccc(Cl)c(F)c2)CCCO1
InChIInChI=1S/C15H20ClFN2O3/c1-15(5-2-6-22-15)9-19-14(21)18-8-13(20)10-3-4-11(16)12(17)7-10/h3-4,7,13,20H,2,5-6,8-9H2,1H3,(H2,18,19,21)
InChIKeyJFNIZYZTMOWQJW-UHFFFAOYSA-N
MW330.79 g/mol
LogP2.38
Rot. Bonds5

About 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyloxolan-2-yl)methyl]urea

1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyloxolan-2-yl)methyl]urea (PubChem CID 75435564) has the molecular formula C15H20ClFN2O3 and a molecular weight of 330.79 g/mol. Its IUPAC name is 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyloxolan-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyloxolan-2-yl)methyl]urea
PubChem CID75435564
Molecular FormulaC15H20ClFN2O3
Molecular Weight330.79 g/mol
Exact Mass330.11
IUPAC Name1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyloxolan-2-yl)methyl]urea
SMILESCC1(CNC(=O)NCC(O)c2ccc(Cl)c(F)c2)CCCO1
InChIInChI=1S/C15H20ClFN2O3/c1-15(5-2-6-22-15)9-19-14(21)18-8-13(20)10-3-4-11(16)12(17)7-10/h3-4,7,13,20H,2,5-6,8-9H2,1H3,(H2,18,19,21)
InChIKeyJFNIZYZTMOWQJW-UHFFFAOYSA-N
XLogP2.38
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 52.38
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-methyloxolan-2-yl)methyl]urea?
The IUPAC name of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyloxolan-2-yl)methyl]urea (CID 75435564) is 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyloxolan-2-yl)methyl]urea.
What is the SMILES notation for 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyloxolan-2-yl)methyl]urea?
The canonical SMILES for 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyloxolan-2-yl)methyl]urea is CC1(CNC(=O)NCC(O)c2ccc(Cl)c(F)c2)CCCO1.
What is the InChIKey of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyloxolan-2-yl)methyl]urea?
The InChIKey is JFNIZYZTMOWQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O3/c1-15(5-2-6-22-15)9-19-14(21)18-8-13(20)10-3-4-11(16)12(17)7-10/h3-4,7,13,20H,2,5-6,8-9H2,1H3,(H2,18,19,21).
What are the key properties of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyloxolan-2-yl)methyl]urea?
1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyloxolan-2-yl)methyl]urea has a molecular weight of 330.79 g/mol, XLogP of 2.38, 5 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-methyloxolan-2-yl)methyl]urea is sourced from PubChem (CID 75435564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).