1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

C11H21F3N2O3 — CID 87034535

IUPAC1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESCC(C)COCCNC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C11H21F3N2O3/c1-9(2)7-18-5-3-15-10(17)16-4-6-19-8-11(12,13)14/h9H,3-8H2,1-2H3,(H2,15,16,17)
InChIKeyBKZJLUBSXUJPMI-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.54
Rot. Bonds9

About 1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (PubChem CID 87034535) has the molecular formula C11H21F3N2O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.

Molecular Properties

Compound Name1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
PubChem CID87034535
Molecular FormulaC11H21F3N2O3
Molecular Weight286.29 g/mol
Exact Mass286.15
IUPAC Name1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESCC(C)COCCNC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C11H21F3N2O3/c1-9(2)7-18-5-3-15-10(17)16-4-6-19-8-11(12,13)14/h9H,3-8H2,1-2H3,(H2,15,16,17)
InChIKeyBKZJLUBSXUJPMI-UHFFFAOYSA-N
XLogP1.54
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834426
1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 113223589
2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 104686692
3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834599
2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid
CID 61492672
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
CID 63833892
4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 82014762
propan-2-yl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
CID 116656095
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63834246
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63833005
2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide
CID 115588551
2-methyl-N-[2-(2-methylpropoxy)ethyl]prop-2-enamide
CID 22336753

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The IUPAC name of 1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (CID 87034535) is 1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.
What is the SMILES notation for 1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The canonical SMILES for 1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is CC(C)COCCNC(=O)NCCOCC(F)(F)F.
What is the InChIKey of 1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The InChIKey is BKZJLUBSXUJPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O3/c1-9(2)7-18-5-3-15-10(17)16-4-6-19-8-11(12,13)14/h9H,3-8H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea has a molecular weight of 286.29 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is sourced from PubChem (CID 87034535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).