1-pentan-3-yl-3-[2-(trifluoromethyl)phenyl]urea

C13H17F3N2O — CID 6465631

IUPAC1-pentan-3-yl-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCC(CC)NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O/c1-3-9(4-2)17-12(19)18-11-8-6-5-7-10(11)13(14,15)16/h5-9H,3-4H2,1-2H3,(H2,17,18,19)
InChIKeyVNXFYYPRWAWORE-UHFFFAOYSA-N
MW274.29 g/mol
LogP4.02
Rot. Bonds4

About 1-pentan-3-yl-3-[2-(trifluoromethyl)phenyl]urea

1-pentan-3-yl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 6465631) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 1-pentan-3-yl-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-pentan-3-yl-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID6465631
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name1-pentan-3-yl-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCC(CC)NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O/c1-3-9(4-2)17-12(19)18-11-8-6-5-7-10(11)13(14,15)16/h5-9H,3-4H2,1-2H3,(H2,17,18,19)
InChIKeyVNXFYYPRWAWORE-UHFFFAOYSA-N
XLogP4.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-yl-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-pentan-3-yl-3-[2-(trifluoromethyl)phenyl]urea (CID 6465631) is 1-pentan-3-yl-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-pentan-3-yl-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-pentan-3-yl-3-[2-(trifluoromethyl)phenyl]urea is CCC(CC)NC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-pentan-3-yl-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is VNXFYYPRWAWORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-3-9(4-2)17-12(19)18-11-8-6-5-7-10(11)13(14,15)16/h5-9H,3-4H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-pentan-3-yl-3-[2-(trifluoromethyl)phenyl]urea?
1-pentan-3-yl-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 274.29 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-yl-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 6465631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).