1-(3-hydroxybutyl)-3-(3,3,3-trifluoropropyl)urea

C8H15F3N2O2 — CID 111509219

IUPAC1-(3-hydroxybutyl)-3-(3,3,3-trifluoropropyl)urea
SMILESCC(O)CCNC(=O)NCCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-6(14)2-4-12-7(15)13-5-3-8(9,10)11/h6,14H,2-5H2,1H3,(H2,12,13,15)
InChIKeyVSEFNOSGFRKQKK-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.01
Rot. Bonds5

About 1-(3-hydroxybutyl)-3-(3,3,3-trifluoropropyl)urea

1-(3-hydroxybutyl)-3-(3,3,3-trifluoropropyl)urea (PubChem CID 111509219) has the molecular formula C8H15F3N2O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-3-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-3-(3,3,3-trifluoropropyl)urea
PubChem CID111509219
Molecular FormulaC8H15F3N2O2
Molecular Weight228.21 g/mol
Exact Mass228.11
IUPAC Name1-(3-hydroxybutyl)-3-(3,3,3-trifluoropropyl)urea
SMILESCC(O)CCNC(=O)NCCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-6(14)2-4-12-7(15)13-5-3-8(9,10)11/h6,14H,2-5H2,1H3,(H2,12,13,15)
InChIKeyVSEFNOSGFRKQKK-UHFFFAOYSA-N
XLogP1.01
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)-3-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-(3-hydroxybutyl)-3-(3,3,3-trifluoropropyl)urea (CID 111509219) is 1-(3-hydroxybutyl)-3-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-(3-hydroxybutyl)-3-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-(3-hydroxybutyl)-3-(3,3,3-trifluoropropyl)urea is CC(O)CCNC(=O)NCCC(F)(F)F.
What is the InChIKey of 1-(3-hydroxybutyl)-3-(3,3,3-trifluoropropyl)urea?
The InChIKey is VSEFNOSGFRKQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2/c1-6(14)2-4-12-7(15)13-5-3-8(9,10)11/h6,14H,2-5H2,1H3,(H2,12,13,15).
What are the key properties of 1-(3-hydroxybutyl)-3-(3,3,3-trifluoropropyl)urea?
1-(3-hydroxybutyl)-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 228.21 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)-3-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 111509219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).