1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea

C9H17F3N2O2 — CID 111119495

IUPAC1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(C)C(O)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-8(2,3)6(15)4-13-7(16)14-5-9(10,11)12/h6,15H,4-5H2,1-3H3,(H2,13,14,16)
InChIKeyQNXDMDMRGFGISR-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.25
Rot. Bonds3

About 1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea

1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 111119495) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID111119495
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Name1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(C)C(O)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-8(2,3)6(15)4-13-7(16)14-5-9(10,11)12/h6,15H,4-5H2,1-3H3,(H2,13,14,16)
InChIKeyQNXDMDMRGFGISR-UHFFFAOYSA-N
XLogP1.25
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea (CID 111119495) is 1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea is CC(C)(C)C(O)CNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is QNXDMDMRGFGISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-8(2,3)6(15)4-13-7(16)14-5-9(10,11)12/h6,15H,4-5H2,1-3H3,(H2,13,14,16).
What are the key properties of 1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea?
1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.24 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 111119495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).