1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea

C9H18F2N2O2 — CID 103082291

IUPAC1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea
SMILESCCCCNC(=O)NCCOCC(F)F
InChIInChI=1S/C9H18F2N2O2/c1-2-3-4-12-9(14)13-5-6-15-7-8(10)11/h8H,2-7H2,1H3,(H2,12,13,14)
InChIKeyFXYPJSWHWMSSMF-UHFFFAOYSA-N
MW224.25 g/mol
LogP1.37
Rot. Bonds8

About 1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea

1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea (PubChem CID 103082291) has the molecular formula C9H18F2N2O2 and a molecular weight of 224.25 g/mol. Its IUPAC name is 1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea.

Molecular Properties

Compound Name1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea
PubChem CID103082291
Molecular FormulaC9H18F2N2O2
Molecular Weight224.25 g/mol
Exact Mass224.13
IUPAC Name1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea
SMILESCCCCNC(=O)NCCOCC(F)F
InChIInChI=1S/C9H18F2N2O2/c1-2-3-4-12-9(14)13-5-6-15-7-8(10)11/h8H,2-7H2,1H3,(H2,12,13,14)
InChIKeyFXYPJSWHWMSSMF-UHFFFAOYSA-N
XLogP1.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 51.37
H-Bond Donors ≤ 52
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-(2,2-difluoroethoxy)ethyl]-3-propylurea
CID 103082293
1-butyl-3-(2-ethoxyethyl)urea
CID 115583017
2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 114128613
3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid
CID 106110715
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
2-(butylcarbamoylamino)ethyl 2-methylpropanoate
CID 176996769
2-[2-(pentylcarbamoylamino)ethoxy]acetic acid
CID 79463025
N-[2-(2,2-difluoroethoxy)ethyl]-2-methoxyacetamide
CID 103082376
4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 114128588
1-dodecyl-3-[7-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptyl]urea
CID 101460044
1-butyl-3-octylurea
CID 17269600
ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate
CID 103082388

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea?
The IUPAC name of 1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea (CID 103082291) is 1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea.
What is the SMILES notation for 1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea?
The canonical SMILES for 1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea is CCCCNC(=O)NCCOCC(F)F.
What is the InChIKey of 1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea?
The InChIKey is FXYPJSWHWMSSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2N2O2/c1-2-3-4-12-9(14)13-5-6-15-7-8(10)11/h8H,2-7H2,1H3,(H2,12,13,14).
What are the key properties of 1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea?
1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea has a molecular weight of 224.25 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea is sourced from PubChem (CID 103082291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).