1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea

C13H18ClFN2O3 — CID 111967704

IUPAC1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
SMILESCOCC(C)(CCO)NC(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C13H18ClFN2O3/c1-13(5-6-18,8-20-2)17-12(19)16-11-4-3-9(15)7-10(11)14/h3-4,7,18H,5-6,8H2,1-2H3,(H2,16,17,19)
InChIKeyGJYUXNYJAOWEPV-UHFFFAOYSA-N
MW304.75 g/mol
LogP2.39
Rot. Bonds6

About 1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea

1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea (PubChem CID 111967704) has the molecular formula C13H18ClFN2O3 and a molecular weight of 304.75 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
PubChem CID111967704
Molecular FormulaC13H18ClFN2O3
Molecular Weight304.75 g/mol
Exact Mass304.10
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
SMILESCOCC(C)(CCO)NC(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C13H18ClFN2O3/c1-13(5-6-18,8-20-2)17-12(19)16-11-4-3-9(15)7-10(11)14/h3-4,7,18H,5-6,8H2,1-2H3,(H2,16,17,19)
InChIKeyGJYUXNYJAOWEPV-UHFFFAOYSA-N
XLogP2.39
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-2-methylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
CID 111967721
3-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64699656
1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
CID 84586741
1-(3-bromo-5-fluorophenyl)-3-[(2R)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]urea
CID 97224068
4-fluoro-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)benzamide
CID 110002940
methyl N-(2-chloro-4-fluorophenyl)carbamate
CID 115579852
2-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084747
1-(2-chloro-4-methoxyphenyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 111754789
1-(2,4-difluorophenyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 111430082
1-(2-ethoxy-4-fluorophenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754658
1-(4-fluoro-3-pyrrol-1-ylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
CID 75426016
1-(4-fluoro-2-methylphenyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 111754450

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea (CID 111967704) is 1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea is COCC(C)(CCO)NC(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea?
The InChIKey is GJYUXNYJAOWEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O3/c1-13(5-6-18,8-20-2)17-12(19)16-11-4-3-9(15)7-10(11)14/h3-4,7,18H,5-6,8H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea?
1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea has a molecular weight of 304.75 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea is sourced from PubChem (CID 111967704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).