1-(3,5-difluoro-4-methoxyphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea

C13H18F2N2O3 — CID 111754716

IUPAC1-(3,5-difluoro-4-methoxyphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea
SMILESCCC(C)(CO)NC(=O)Nc1cc(F)c(OC)c(F)c1
InChIInChI=1S/C13H18F2N2O3/c1-4-13(2,7-18)17-12(19)16-8-5-9(14)11(20-3)10(15)6-8/h5-6,18H,4,7H2,1-3H3,(H2,16,17,19)
InChIKeyHVTBQJYILFKPSF-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.26
Rot. Bonds5

About 1-(3,5-difluoro-4-methoxyphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea

1-(3,5-difluoro-4-methoxyphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea (PubChem CID 111754716) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is 1-(3,5-difluoro-4-methoxyphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(3,5-difluoro-4-methoxyphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea
PubChem CID111754716
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC Name1-(3,5-difluoro-4-methoxyphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea
SMILESCCC(C)(CO)NC(=O)Nc1cc(F)c(OC)c(F)c1
InChIInChI=1S/C13H18F2N2O3/c1-4-13(2,7-18)17-12(19)16-8-5-9(14)11(20-3)10(15)6-8/h5-6,18H,4,7H2,1-3H3,(H2,16,17,19)
InChIKeyHVTBQJYILFKPSF-UHFFFAOYSA-N
XLogP2.26
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butylphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 71924647
1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxyphenyl)urea
CID 99787005
N-[(2R)-1-hydroxy-2-methylbutan-2-yl]-4-methoxy-3,5-dimethylbenzamide
CID 99821344
1-(3,5-difluoro-4-methoxyphenyl)-3-(2-hydroxy-2-phenylpropyl)urea
CID 111335624
1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473970
1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111754902
3-(3,5-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431465
1-(2-cyclopropylpyrimidin-5-yl)-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111926319
1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 71975002
1-[3-(ethylsulfanylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111926572
4-amino-N-(3,5-difluoro-4-methoxyphenyl)butanamide
CID 119290632
1-[2-(4-fluorophenyl)propan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea
CID 113216229

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-4-methoxyphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea?
The IUPAC name of 1-(3,5-difluoro-4-methoxyphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea (CID 111754716) is 1-(3,5-difluoro-4-methoxyphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea.
What is the SMILES notation for 1-(3,5-difluoro-4-methoxyphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea?
The canonical SMILES for 1-(3,5-difluoro-4-methoxyphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea is CCC(C)(CO)NC(=O)Nc1cc(F)c(OC)c(F)c1.
What is the InChIKey of 1-(3,5-difluoro-4-methoxyphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea?
The InChIKey is HVTBQJYILFKPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3/c1-4-13(2,7-18)17-12(19)16-8-5-9(14)11(20-3)10(15)6-8/h5-6,18H,4,7H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-(3,5-difluoro-4-methoxyphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea?
1-(3,5-difluoro-4-methoxyphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea has a molecular weight of 288.29 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-4-methoxyphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea is sourced from PubChem (CID 111754716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).