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

C16H12F6N2O2 — CID 11574404

IUPAC1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H12F6N2O2/c17-15(18,19)14(26,16(20,21)22)10-6-8-12(9-7-10)24-13(25)23-11-4-2-1-3-5-11/h1-9,26H,(H2,23,24,25)
InChIKeyBCLWRGBEYBVXIX-UHFFFAOYSA-N
MW378.27 g/mol
LogP4.64
Rot. Bonds3

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

1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylurea (PubChem CID 11574404) has the molecular formula C16H12F6N2O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylurea
PubChem CID11574404
Molecular FormulaC16H12F6N2O2
Molecular Weight378.27 g/mol
Exact Mass378.08
IUPAC Name1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H12F6N2O2/c17-15(18,19)14(26,16(20,21)22)10-6-8-12(9-7-10)24-13(25)23-11-4-2-1-3-5-11/h1-9,26H,(H2,23,24,25)
InChIKeyBCLWRGBEYBVXIX-UHFFFAOYSA-N
XLogP4.64
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.64
H-Bond Donors ≤ 53
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-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-phenethylmorpholine-4-carboxamide
CID 10277212
2-(4-(Benzyl(2,2,2-trifluoroethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11582802
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 70792049
1,1,1,3,3,3-Hexafluoro-2-{4-[(2,2,2-trifluoroethyl)amino]phenyl}propan-2-ol
CID 447911
4-hydroxy-N-phenyl-4-[3-(trifluoromethyl)phenyl]-1-piperidinecarboxamide
CID 6459805
1,3-Diethyl-3-(4-hydroxybutyl)-1-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]urea
CID 11582784
1-Ethyl-3,3-dimethyl-1-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]urea
CID 11646151
N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]benzamide
CID 1188393

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylurea?
The IUPAC name of 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylurea (CID 11574404) is 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(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]-3-phenylurea?
The InChIKey is BCLWRGBEYBVXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N2O2/c17-15(18,19)14(26,16(20,21)22)10-6-8-12(9-7-10)24-13(25)23-11-4-2-1-3-5-11/h1-9,26H,(H2,23,24,25).
What are the key properties of 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylurea?
1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylurea has a molecular weight of 378.27 g/mol, XLogP of 4.64, 3 rotatable bonds, 3 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]-3-phenylurea is sourced from PubChem (CID 11574404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).