1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-3-phenylurea

C17H14F6N2O2 — CID 11689700

IUPAC1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-3-phenylurea
SMILESCN(C(=O)Nc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H14F6N2O2/c1-25(14(26)24-12-5-3-2-4-6-12)13-9-7-11(8-10-13)15(27,16(18,19)20)17(21,22)23/h2-10,27H,1H3,(H,24,26)
InChIKeyLJIZFIAZYOJJED-UHFFFAOYSA-N
MW392.30 g/mol
LogP4.67
Rot. Bonds3

About 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-3-phenylurea

1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-3-phenylurea (PubChem CID 11689700) has the molecular formula C17H14F6N2O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-3-phenylurea.

Molecular Properties

Compound Name1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-3-phenylurea
PubChem CID11689700
Molecular FormulaC17H14F6N2O2
Molecular Weight392.30 g/mol
Exact Mass392.10
IUPAC Name1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-3-phenylurea
SMILESCN(C(=O)Nc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H14F6N2O2/c1-25(14(26)24-12-5-3-2-4-6-12)13-9-7-11(8-10-13)15(27,16(18,19)20)17(21,22)23/h2-10,27H,1H3,(H,24,26)
InChIKeyLJIZFIAZYOJJED-UHFFFAOYSA-N
XLogP4.67
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Urea, [4-(1-hydroxy-1-methylethyl)phenyl]-
CID 9543260
N-(4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl)acetamide
CID 2323445
Urea, N-[4-(1-hydroxy-1-methylethyl)phenyl]-N'-methyl-
CID 9543259
2-OH-isoproturon
CID 85718060
N-butyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]isobutyramide
CID 10110611
N-butyl-3-phenyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]propionamide
CID 10114592
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-hexylmorpholine-4-carboxamide
CID 10161428
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-pentylmorpholine-4-carboxamide
CID 10181847
N-propyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]isobutyramide
CID 10270539
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-propylmorpholine-4-carboxamide
CID 10273201
N-butyl-N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)morpholine-4-carboxamide
CID 10274153
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-phenethylmorpholine-4-carboxamide
CID 10277212

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-3-phenylurea?
The IUPAC name of 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-3-phenylurea (CID 11689700) is 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-3-phenylurea.
What is the SMILES notation for 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-3-phenylurea?
The canonical SMILES for 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-3-phenylurea is CN(C(=O)Nc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-3-phenylurea?
The InChIKey is LJIZFIAZYOJJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N2O2/c1-25(14(26)24-12-5-3-2-4-6-12)13-9-7-11(8-10-13)15(27,16(18,19)20)17(21,22)23/h2-10,27H,1H3,(H,24,26).
What are the key properties of 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-3-phenylurea?
1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-3-phenylurea has a molecular weight of 392.30 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-3-phenylurea is sourced from PubChem (CID 11689700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).