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

C22H30F6N2O2 — CID 10183543

IUPAC1-butyl-3-cyclohexyl-3-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
SMILESCCCCN(C(=O)N(CC)C1CCCCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H30F6N2O2/c1-3-5-15-30(19(31)29(4-2)17-9-7-6-8-10-17)18-13-11-16(12-14-18)20(32,21(23,24)25)22(26,27)28/h11-14,17,32H,3-10,15H2,1-2H3
InChIKeyKXFSDLJOUGIGDH-UHFFFAOYSA-N
MW468.48 g/mol
LogP6.38
Rot. Bonds7

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

1-butyl-3-cyclohexyl-3-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea (PubChem CID 10183543) has the molecular formula C22H30F6N2O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 1-butyl-3-cyclohexyl-3-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-cyclohexyl-3-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
PubChem CID10183543
Molecular FormulaC22H30F6N2O2
Molecular Weight468.48 g/mol
Exact Mass468.22
IUPAC Name1-butyl-3-cyclohexyl-3-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
SMILESCCCCN(C(=O)N(CC)C1CCCCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H30F6N2O2/c1-3-5-15-30(19(31)29(4-2)17-9-7-6-8-10-17)18-13-11-16(12-14-18)20(32,21(23,24)25)22(26,27)28/h11-14,17,32H,3-10,15H2,1-2H3
InChIKeyKXFSDLJOUGIGDH-UHFFFAOYSA-N
XLogP6.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-cyclohexyl-3-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea?
The IUPAC name of 1-butyl-3-cyclohexyl-3-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea (CID 10183543) is 1-butyl-3-cyclohexyl-3-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea.
What is the SMILES notation for 1-butyl-3-cyclohexyl-3-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea?
The canonical SMILES for 1-butyl-3-cyclohexyl-3-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea is CCCCN(C(=O)N(CC)C1CCCCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-butyl-3-cyclohexyl-3-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea?
The InChIKey is KXFSDLJOUGIGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F6N2O2/c1-3-5-15-30(19(31)29(4-2)17-9-7-6-8-10-17)18-13-11-16(12-14-18)20(32,21(23,24)25)22(26,27)28/h11-14,17,32H,3-10,15H2,1-2H3.
What are the key properties of 1-butyl-3-cyclohexyl-3-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea?
1-butyl-3-cyclohexyl-3-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea has a molecular weight of 468.48 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-cyclohexyl-3-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea is sourced from PubChem (CID 10183543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).