1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(2-methylheptan-3-yl)urea

C15H23F6N3O3 — CID 87137127

IUPAC1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(2-methylheptan-3-yl)urea
SMILESCCCCC(NC(=O)NC1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(C)C
InChIInChI=1S/C15H23F6N3O3/c1-4-5-6-9(8(2)3)22-12(25)23-11-7-10(27-24-11)13(26,14(16,17)18)15(19,20)21/h8-10,26H,4-7H2,1-3H3,(H2,22,23,24,25)
InChIKeyCZLGORIRBHOEJR-UHFFFAOYSA-N
MW407.36 g/mol
LogP3.46
Rot. Bonds6

About 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(2-methylheptan-3-yl)urea

1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(2-methylheptan-3-yl)urea (PubChem CID 87137127) has the molecular formula C15H23F6N3O3 and a molecular weight of 407.36 g/mol. Its IUPAC name is 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(2-methylheptan-3-yl)urea.

Molecular Properties

Compound Name1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(2-methylheptan-3-yl)urea
PubChem CID87137127
Molecular FormulaC15H23F6N3O3
Molecular Weight407.36 g/mol
Exact Mass407.16
IUPAC Name1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(2-methylheptan-3-yl)urea
SMILESCCCCC(NC(=O)NC1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(C)C
InChIInChI=1S/C15H23F6N3O3/c1-4-5-6-9(8(2)3)22-12(25)23-11-7-10(27-24-11)13(26,14(16,17)18)15(19,20)21/h8-10,26H,4-7H2,1-3H3,(H2,22,23,24,25)
InChIKeyCZLGORIRBHOEJR-UHFFFAOYSA-N
XLogP3.46
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(2-methylheptan-3-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(2-methylheptan-3-yl)urea?
The IUPAC name of 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(2-methylheptan-3-yl)urea (CID 87137127) is 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(2-methylheptan-3-yl)urea.
What is the SMILES notation for 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(2-methylheptan-3-yl)urea?
The canonical SMILES for 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(2-methylheptan-3-yl)urea is CCCCC(NC(=O)NC1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(C)C.
What is the InChIKey of 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(2-methylheptan-3-yl)urea?
The InChIKey is CZLGORIRBHOEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F6N3O3/c1-4-5-6-9(8(2)3)22-12(25)23-11-7-10(27-24-11)13(26,14(16,17)18)15(19,20)21/h8-10,26H,4-7H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(2-methylheptan-3-yl)urea?
1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(2-methylheptan-3-yl)urea has a molecular weight of 407.36 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(2-methylheptan-3-yl)urea is sourced from PubChem (CID 87137127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).