1,1-dimethyl-3-[2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]urea

C8H16F3N3O2 — CID 83121670

IUPAC1,1-dimethyl-3-[2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]urea
SMILESCN(C)C(=O)NCCNCC(O)C(F)(F)F
InChIInChI=1S/C8H16F3N3O2/c1-14(2)7(16)13-4-3-12-5-6(15)8(9,10)11/h6,12,15H,3-5H2,1-2H3,(H,13,16)
InChIKeyOPAHCEBCAIXIAZ-UHFFFAOYSA-N
MW243.23 g/mol
LogP-0.23
Rot. Bonds5

About 1,1-dimethyl-3-[2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]urea

1,1-dimethyl-3-[2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]urea (PubChem CID 83121670) has the molecular formula C8H16F3N3O2 and a molecular weight of 243.23 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]urea
PubChem CID83121670
Molecular FormulaC8H16F3N3O2
Molecular Weight243.23 g/mol
Exact Mass243.12
IUPAC Name1,1-dimethyl-3-[2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]urea
SMILESCN(C)C(=O)NCCNCC(O)C(F)(F)F
InChIInChI=1S/C8H16F3N3O2/c1-14(2)7(16)13-4-3-12-5-6(15)8(9,10)11/h6,12,15H,3-5H2,1-2H3,(H,13,16)
InChIKeyOPAHCEBCAIXIAZ-UHFFFAOYSA-N
XLogP-0.23
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]urea (CID 83121670) is 1,1-dimethyl-3-[2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]urea is CN(C)C(=O)NCCNCC(O)C(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-[2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]urea?
The InChIKey is OPAHCEBCAIXIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O2/c1-14(2)7(16)13-4-3-12-5-6(15)8(9,10)11/h6,12,15H,3-5H2,1-2H3,(H,13,16).
What are the key properties of 1,1-dimethyl-3-[2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]urea?
1,1-dimethyl-3-[2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]urea has a molecular weight of 243.23 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]urea is sourced from PubChem (CID 83121670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).