1-(5-hydroxypentan-2-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea

C13H25F3N2O2 — CID 110012739

IUPAC1-(5-hydroxypentan-2-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
SMILESCC(CCCO)NC(=O)NC(CC(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H25F3N2O2/c1-9(6-5-7-19)17-11(20)18-10(13(14,15)16)8-12(2,3)4/h9-10,19H,5-8H2,1-4H3,(H2,17,18,20)
InChIKeyUSHHATNWUOHSAK-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.81
Rot. Bonds6

About 1-(5-hydroxypentan-2-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea

1-(5-hydroxypentan-2-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea (PubChem CID 110012739) has the molecular formula C13H25F3N2O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-(5-hydroxypentan-2-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-(5-hydroxypentan-2-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
PubChem CID110012739
Molecular FormulaC13H25F3N2O2
Molecular Weight298.35 g/mol
Exact Mass298.19
IUPAC Name1-(5-hydroxypentan-2-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
SMILESCC(CCCO)NC(=O)NC(CC(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H25F3N2O2/c1-9(6-5-7-19)17-11(20)18-10(13(14,15)16)8-12(2,3)4/h9-10,19H,5-8H2,1-4H3,(H2,17,18,20)
InChIKeyUSHHATNWUOHSAK-UHFFFAOYSA-N
XLogP2.81
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxypentan-2-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
The IUPAC name of 1-(5-hydroxypentan-2-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea (CID 110012739) is 1-(5-hydroxypentan-2-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea.
What is the SMILES notation for 1-(5-hydroxypentan-2-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
The canonical SMILES for 1-(5-hydroxypentan-2-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea is CC(CCCO)NC(=O)NC(CC(C)(C)C)C(F)(F)F.
What is the InChIKey of 1-(5-hydroxypentan-2-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
The InChIKey is USHHATNWUOHSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2O2/c1-9(6-5-7-19)17-11(20)18-10(13(14,15)16)8-12(2,3)4/h9-10,19H,5-8H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-(5-hydroxypentan-2-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
1-(5-hydroxypentan-2-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea has a molecular weight of 298.35 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxypentan-2-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea is sourced from PubChem (CID 110012739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).