1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea

C14H20F2N2O2 — CID 111503722

IUPAC1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea
SMILESCC(CCO)CNC(=O)NC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C14H20F2N2O2/c1-9(5-6-19)8-17-14(20)18-10(2)11-3-4-12(15)13(16)7-11/h3-4,7,9-10,19H,5-6,8H2,1-2H3,(H2,17,18,20)
InChIKeyIQOSOCATYYSTSB-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.34
Rot. Bonds6

About 1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea

1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea (PubChem CID 111503722) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea
PubChem CID111503722
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Name1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea
SMILESCC(CCO)CNC(=O)NC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C14H20F2N2O2/c1-9(5-6-19)8-17-14(20)18-10(2)11-3-4-12(15)13(16)7-11/h3-4,7,9-10,19H,5-6,8H2,1-2H3,(H2,17,18,20)
InChIKeyIQOSOCATYYSTSB-UHFFFAOYSA-N
XLogP2.34
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea
CID 51650211
1-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111508335
1-(4-hydroxy-2-methylbutyl)-3-(1-phenylethyl)urea
CID 111503751
1-(4-hydroxy-2-methylbutyl)-3-[1-(4-phenylphenyl)ethyl]urea
CID 111503985
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]urea
CID 95587097
1-[1-(2,5-difluorophenyl)propyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111506835
1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-1-phenylbutyl)urea
CID 111453817
1-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111508273
3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol
CID 79145040
1-[(2-chlorophenyl)methyl]-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 42924591
N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide
CID 78778452
1-(3,5-difluorophenyl)-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 47033191

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea?
The IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea (CID 111503722) is 1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea is CC(CCO)CNC(=O)NC(C)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea?
The InChIKey is IQOSOCATYYSTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-9(5-6-19)8-17-14(20)18-10(2)11-3-4-12(15)13(16)7-11/h3-4,7,9-10,19H,5-6,8H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea?
1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea has a molecular weight of 286.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea is sourced from PubChem (CID 111503722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).