3-(2,4-difluorophenyl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea

C13H15F5N2O — CID 60501770

IUPAC3-(2,4-difluorophenyl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea
SMILESCC(C)CN(CC(F)(F)F)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C13H15F5N2O/c1-8(2)6-20(7-13(16,17)18)12(21)19-11-4-3-9(14)5-10(11)15/h3-5,8H,6-7H2,1-2H3,(H,19,21)
InChIKeyFSALFAZPQTVMOW-UHFFFAOYSA-N
MW310.27 g/mol
LogP4.02
Rot. Bonds4

About 3-(2,4-difluorophenyl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea

3-(2,4-difluorophenyl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea (PubChem CID 60501770) has the molecular formula C13H15F5N2O and a molecular weight of 310.27 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea
PubChem CID60501770
Molecular FormulaC13H15F5N2O
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name3-(2,4-difluorophenyl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea
SMILESCC(C)CN(CC(F)(F)F)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C13H15F5N2O/c1-8(2)6-20(7-13(16,17)18)12(21)19-11-4-3-9(14)5-10(11)15/h3-5,8H,6-7H2,1-2H3,(H,19,21)
InChIKeyFSALFAZPQTVMOW-UHFFFAOYSA-N
XLogP4.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2,4-difluorophenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265443
3-[acetyl(2-methylpropyl)amino]-N-(2,4-difluorophenyl)propanamide
CID 113116082
2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3597442
2-[(2-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63065952
1-(3-amino-2-methylpropyl)-3-(2,4-difluorophenyl)-1-methylurea
CID 54992200
2-[(2,4-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 62627122
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 1052756
2-[acetyl(3-methylbutyl)amino]-N-(2,4-difluorophenyl)acetamide
CID 113166624
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(2-methylpropyl)urea
CID 3910883
1-benzyl-3-(2,4-difluorophenyl)-1-ethylurea
CID 108989059
1-(3-aminopropyl)-3-(2,4-difluorophenyl)-1-propylurea
CID 43288499
3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851757

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-(2,4-difluorophenyl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea (CID 60501770) is 3-(2,4-difluorophenyl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea is CC(C)CN(CC(F)(F)F)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is FSALFAZPQTVMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5N2O/c1-8(2)6-20(7-13(16,17)18)12(21)19-11-4-3-9(14)5-10(11)15/h3-5,8H,6-7H2,1-2H3,(H,19,21).
What are the key properties of 3-(2,4-difluorophenyl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea?
3-(2,4-difluorophenyl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 310.27 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 60501770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).