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

C16H20F6N2O2 — CID 10200143

IUPAC1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-dimethylurea
SMILESCCCCN(C(=O)N(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H20F6N2O2/c1-4-5-10-24(13(25)23(2)3)12-8-6-11(7-9-12)14(26,15(17,18)19)16(20,21)22/h6-9,26H,4-5,10H2,1-3H3
InChIKeyJALWBHRSIBAMIO-UHFFFAOYSA-N
MW386.34 g/mol
LogP4.29
Rot. Bonds5

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

1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-dimethylurea (PubChem CID 10200143) has the molecular formula C16H20F6N2O2 and a molecular weight of 386.34 g/mol. Its IUPAC name is 1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-dimethylurea.

Molecular Properties

Compound Name1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-dimethylurea
PubChem CID10200143
Molecular FormulaC16H20F6N2O2
Molecular Weight386.34 g/mol
Exact Mass386.14
IUPAC Name1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-dimethylurea
SMILESCCCCN(C(=O)N(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H20F6N2O2/c1-4-5-10-24(13(25)23(2)3)12-8-6-11(7-9-12)14(26,15(17,18)19)16(20,21)22/h6-9,26H,4-5,10H2,1-3H3
InChIKeyJALWBHRSIBAMIO-UHFFFAOYSA-N
XLogP4.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-dimethylurea?
The IUPAC name of 1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-dimethylurea (CID 10200143) is 1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-dimethylurea.
What is the SMILES notation for 1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-dimethylurea?
The canonical SMILES for 1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-dimethylurea is CCCCN(C(=O)N(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-dimethylurea?
The InChIKey is JALWBHRSIBAMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6N2O2/c1-4-5-10-24(13(25)23(2)3)12-8-6-11(7-9-12)14(26,15(17,18)19)16(20,21)22/h6-9,26H,4-5,10H2,1-3H3.
What are the key properties of 1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-dimethylurea?
1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-dimethylurea has a molecular weight of 386.34 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-dimethylurea is sourced from PubChem (CID 10200143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).