1-butyl-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea

C13H18F2N2O2 — CID 111450361

IUPAC1-butyl-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
SMILESCCCCNC(=O)NCC(O)c1c(F)cccc1F
InChIInChI=1S/C13H18F2N2O2/c1-2-3-7-16-13(19)17-8-11(18)12-9(14)5-4-6-10(12)15/h4-6,11,18H,2-3,7-8H2,1H3,(H2,16,17,19)
InChIKeyXVCFYMORZCYBPR-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.10
Rot. Bonds6

About 1-butyl-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea

1-butyl-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea (PubChem CID 111450361) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.29 g/mol. Its IUPAC name is 1-butyl-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-butyl-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
PubChem CID111450361
Molecular FormulaC13H18F2N2O2
Molecular Weight272.29 g/mol
Exact Mass272.13
IUPAC Name1-butyl-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
SMILESCCCCNC(=O)NCC(O)c1c(F)cccc1F
InChIInChI=1S/C13H18F2N2O2/c1-2-3-7-16-13(19)17-8-11(18)12-9(14)5-4-6-10(12)15/h4-6,11,18H,2-3,7-8H2,1H3,(H2,16,17,19)
InChIKeyXVCFYMORZCYBPR-UHFFFAOYSA-N
XLogP2.10
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-tert-butylsulfinylethyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
CID 111450691
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea
CID 111482933
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
CID 111450631
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 111450510
1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea
CID 95775482
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(2,5-dimethylphenyl)urea
CID 111452505
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(1-methoxybutan-2-yl)urea
CID 111450715
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea
CID 111453237
2-(2-butoxyethylamino)-1-(2,6-difluorophenyl)ethanol
CID 61171635
3-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-ethyl-1-(2-fluorophenyl)urea
CID 100657823
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-fluorobenzamide
CID 111451432
1-(2,6-difluorophenyl)-2-(2-methylpentan-2-ylamino)ethanol
CID 115609626

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea?
The IUPAC name of 1-butyl-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea (CID 111450361) is 1-butyl-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea.
What is the SMILES notation for 1-butyl-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea?
The canonical SMILES for 1-butyl-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea is CCCCNC(=O)NCC(O)c1c(F)cccc1F.
What is the InChIKey of 1-butyl-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea?
The InChIKey is XVCFYMORZCYBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c1-2-3-7-16-13(19)17-8-11(18)12-9(14)5-4-6-10(12)15/h4-6,11,18H,2-3,7-8H2,1H3,(H2,16,17,19).
What are the key properties of 1-butyl-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea?
1-butyl-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea has a molecular weight of 272.29 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea is sourced from PubChem (CID 111450361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).