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

C18H24F6N2O3 — CID 11582784

IUPAC1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-hydroxybutyl)urea
SMILESCCN(CCCCO)C(=O)N(CC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H24F6N2O3/c1-3-25(11-5-6-12-27)15(28)26(4-2)14-9-7-13(8-10-14)16(29,17(19,20)21)18(22,23)24/h7-10,27,29H,3-6,11-12H2,1-2H3
InChIKeyHLBZTKNWROADNW-UHFFFAOYSA-N
MW430.39 g/mol
LogP4.04
Rot. Bonds8

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

1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-hydroxybutyl)urea (PubChem CID 11582784) has the molecular formula C18H24F6N2O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-hydroxybutyl)urea.

Molecular Properties

Compound Name1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-hydroxybutyl)urea
PubChem CID11582784
Molecular FormulaC18H24F6N2O3
Molecular Weight430.39 g/mol
Exact Mass430.17
IUPAC Name1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-hydroxybutyl)urea
SMILESCCN(CCCCO)C(=O)N(CC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H24F6N2O3/c1-3-25(11-5-6-12-27)15(28)26(4-2)14-9-7-13(8-10-14)16(29,17(19,20)21)18(22,23)24/h7-10,27,29H,3-6,11-12H2,1-2H3
InChIKeyHLBZTKNWROADNW-UHFFFAOYSA-N
XLogP4.04
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Urea, N-[4-(1-hydroxy-1-methylethyl)phenyl]-N'-methyl-
CID 9543259
2-OH-isoproturon
CID 85718060
Isobutyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl(methyl)carbamate
CID 645748
N-ethyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]isobutyramide
CID 9924885
N-butyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]isobutyramide
CID 10110611
N-butyl-3-phenyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]propionamide
CID 10114592
5-{Isobutyryl-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]amino}pentanoic acid methylester
CID 10160614
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-hexylmorpholine-4-carboxamide
CID 10161428
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-pentylmorpholine-4-carboxamide
CID 10181847
5-((Morpholine-4-carbonyl)-(4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl)amino)pentanoic acid methyl ester
CID 10206413
N-(3-cyanopropyl)-N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)morpholine-4-carboxamide
CID 10225184
N-propyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]isobutyramide
CID 10270539

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-hydroxybutyl)urea?
The IUPAC name of 1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-hydroxybutyl)urea (CID 11582784) is 1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-hydroxybutyl)urea.
What is the SMILES notation for 1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-hydroxybutyl)urea?
The canonical SMILES for 1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-hydroxybutyl)urea is CCN(CCCCO)C(=O)N(CC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-hydroxybutyl)urea?
The InChIKey is HLBZTKNWROADNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6N2O3/c1-3-25(11-5-6-12-27)15(28)26(4-2)14-9-7-13(8-10-14)16(29,17(19,20)21)18(22,23)24/h7-10,27,29H,3-6,11-12H2,1-2H3.
What are the key properties of 1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-hydroxybutyl)urea?
1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-hydroxybutyl)urea has a molecular weight of 430.39 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(4-hydroxybutyl)urea is sourced from PubChem (CID 11582784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).