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

C16H11ClF6N2O2 — CID 2223332

IUPAC1-(4-chlorophenyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H11ClF6N2O2/c17-10-3-7-12(8-4-10)25-13(26)24-11-5-1-9(2-6-11)14(27,15(18,19)20)16(21,22)23/h1-8,27H,(H2,24,25,26)
InChIKeyXYEQWDNGQUAEHP-UHFFFAOYSA-N
MW412.72 g/mol
LogP5.30
Rot. Bonds3

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

1-(4-chlorophenyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea (PubChem CID 2223332) has the molecular formula C16H11ClF6N2O2 and a molecular weight of 412.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
PubChem CID2223332
Molecular FormulaC16H11ClF6N2O2
Molecular Weight412.72 g/mol
Exact Mass412.04
IUPAC Name1-(4-chlorophenyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H11ClF6N2O2/c17-10-3-7-12(8-4-10)25-13(26)24-11-5-1-9(2-6-11)14(27,15(18,19)20)16(21,22)23/h1-8,27H,(H2,24,25,26)
InChIKeyXYEQWDNGQUAEHP-UHFFFAOYSA-N
XLogP5.30
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.72
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea (CID 2223332) is 1-(4-chlorophenyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea?
The InChIKey is XYEQWDNGQUAEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF6N2O2/c17-10-3-7-12(8-4-10)25-13(26)24-11-5-1-9(2-6-11)14(27,15(18,19)20)16(21,22)23/h1-8,27H,(H2,24,25,26).
What are the key properties of 1-(4-chlorophenyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea?
1-(4-chlorophenyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea has a molecular weight of 412.72 g/mol, XLogP of 5.30, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea is sourced from PubChem (CID 2223332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).