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

C20H26F6N2O2 — CID 87457428

IUPAC1-cyclohexyl-1,3-diethyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
SMILESCCN(C(=O)N(CC)C1CCCCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H26F6N2O2/c1-3-27(15-8-6-5-7-9-15)17(29)28(4-2)16-12-10-14(11-13-16)18(30,19(21,22)23)20(24,25)26/h10-13,15,30H,3-9H2,1-2H3
InChIKeyHIEPGCSRXKQRNZ-UHFFFAOYSA-N
MW440.43 g/mol
LogP5.60
Rot. Bonds5

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

1-cyclohexyl-1,3-diethyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea (PubChem CID 87457428) has the molecular formula C20H26F6N2O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 1-cyclohexyl-1,3-diethyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-1,3-diethyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
PubChem CID87457428
Molecular FormulaC20H26F6N2O2
Molecular Weight440.43 g/mol
Exact Mass440.19
IUPAC Name1-cyclohexyl-1,3-diethyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
SMILESCCN(C(=O)N(CC)C1CCCCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H26F6N2O2/c1-3-27(15-8-6-5-7-9-15)17(29)28(4-2)16-12-10-14(11-13-16)18(30,19(21,22)23)20(24,25)26/h10-13,15,30H,3-9H2,1-2H3
InChIKeyHIEPGCSRXKQRNZ-UHFFFAOYSA-N
XLogP5.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1,3-diethyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea?
The IUPAC name of 1-cyclohexyl-1,3-diethyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea (CID 87457428) is 1-cyclohexyl-1,3-diethyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea.
What is the SMILES notation for 1-cyclohexyl-1,3-diethyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea?
The canonical SMILES for 1-cyclohexyl-1,3-diethyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea is CCN(C(=O)N(CC)C1CCCCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-cyclohexyl-1,3-diethyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea?
The InChIKey is HIEPGCSRXKQRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F6N2O2/c1-3-27(15-8-6-5-7-9-15)17(29)28(4-2)16-12-10-14(11-13-16)18(30,19(21,22)23)20(24,25)26/h10-13,15,30H,3-9H2,1-2H3.
What are the key properties of 1-cyclohexyl-1,3-diethyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea?
1-cyclohexyl-1,3-diethyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea has a molecular weight of 440.43 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1,3-diethyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea is sourced from PubChem (CID 87457428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).