1-(2-hydroxy-3-methylpentyl)-3-(3,3,3-trifluoropropyl)urea

C10H19F3N2O2 — CID 111509226

IUPAC1-(2-hydroxy-3-methylpentyl)-3-(3,3,3-trifluoropropyl)urea
SMILESCCC(C)C(O)CNC(=O)NCCC(F)(F)F
InChIInChI=1S/C10H19F3N2O2/c1-3-7(2)8(16)6-15-9(17)14-5-4-10(11,12)13/h7-8,16H,3-6H2,1-2H3,(H2,14,15,17)
InChIKeyRLAYNQYVYDSJEG-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.64
Rot. Bonds6

About 1-(2-hydroxy-3-methylpentyl)-3-(3,3,3-trifluoropropyl)urea

1-(2-hydroxy-3-methylpentyl)-3-(3,3,3-trifluoropropyl)urea (PubChem CID 111509226) has the molecular formula C10H19F3N2O2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 1-(2-hydroxy-3-methylpentyl)-3-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-3-methylpentyl)-3-(3,3,3-trifluoropropyl)urea
PubChem CID111509226
Molecular FormulaC10H19F3N2O2
Molecular Weight256.27 g/mol
Exact Mass256.14
IUPAC Name1-(2-hydroxy-3-methylpentyl)-3-(3,3,3-trifluoropropyl)urea
SMILESCCC(C)C(O)CNC(=O)NCCC(F)(F)F
InChIInChI=1S/C10H19F3N2O2/c1-3-7(2)8(16)6-15-9(17)14-5-4-10(11,12)13/h7-8,16H,3-6H2,1-2H3,(H2,14,15,17)
InChIKeyRLAYNQYVYDSJEG-UHFFFAOYSA-N
XLogP1.64
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.64
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-methylpentyl)-3-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-(2-hydroxy-3-methylpentyl)-3-(3,3,3-trifluoropropyl)urea (CID 111509226) is 1-(2-hydroxy-3-methylpentyl)-3-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-(2-hydroxy-3-methylpentyl)-3-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-(2-hydroxy-3-methylpentyl)-3-(3,3,3-trifluoropropyl)urea is CCC(C)C(O)CNC(=O)NCCC(F)(F)F.
What is the InChIKey of 1-(2-hydroxy-3-methylpentyl)-3-(3,3,3-trifluoropropyl)urea?
The InChIKey is RLAYNQYVYDSJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O2/c1-3-7(2)8(16)6-15-9(17)14-5-4-10(11,12)13/h7-8,16H,3-6H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-(2-hydroxy-3-methylpentyl)-3-(3,3,3-trifluoropropyl)urea?
1-(2-hydroxy-3-methylpentyl)-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 256.27 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-methylpentyl)-3-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 111509226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).