1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2,2,2-trifluoroethyl)urea

C11H21F3N2O2 — CID 109379521

IUPAC1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)C(O)C(C)(C)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C11H21F3N2O2/c1-7(2)8(17)10(3,4)5-15-9(18)16-6-11(12,13)14/h7-8,17H,5-6H2,1-4H3,(H2,15,16,18)
InChIKeyNHFZRXQJIXYNCF-UHFFFAOYSA-N
MW270.30 g/mol
LogP1.89
Rot. Bonds5

About 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2,2,2-trifluoroethyl)urea

1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 109379521) has the molecular formula C11H21F3N2O2 and a molecular weight of 270.30 g/mol. Its IUPAC name is 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID109379521
Molecular FormulaC11H21F3N2O2
Molecular Weight270.30 g/mol
Exact Mass270.16
IUPAC Name1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)C(O)C(C)(C)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C11H21F3N2O2/c1-7(2)8(17)10(3,4)5-15-9(18)16-6-11(12,13)14/h7-8,17H,5-6H2,1-4H3,(H2,15,16,18)
InChIKeyNHFZRXQJIXYNCF-UHFFFAOYSA-N
XLogP1.89
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2,2,2-trifluoroethyl)urea (CID 109379521) is 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2,2,2-trifluoroethyl)urea is CC(C)C(O)C(C)(C)CNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is NHFZRXQJIXYNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O2/c1-7(2)8(17)10(3,4)5-15-9(18)16-6-11(12,13)14/h7-8,17H,5-6H2,1-4H3,(H2,15,16,18).
What are the key properties of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2,2,2-trifluoroethyl)urea?
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 270.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 109379521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).