1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(1-hydroxyethenyl)-2-(trifluoromethoxy)phenyl]urea

C14H11F9N2O3 — CID 88569168

IUPAC1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(1-hydroxyethenyl)-2-(trifluoromethoxy)phenyl]urea
SMILESC=C(O)c1ccc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C14H11F9N2O3/c1-6(26)7-3-4-8(9(5-7)28-14(21,22)23)24-10(27)25-11(2,12(15,16)17)13(18,19)20/h3-5,26H,1H2,2H3,(H2,24,25,27)
InChIKeyURPADOXOIVJTHP-UHFFFAOYSA-N
MW426.24 g/mol
LogP5.12
Rot. Bonds4

About 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(1-hydroxyethenyl)-2-(trifluoromethoxy)phenyl]urea

1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(1-hydroxyethenyl)-2-(trifluoromethoxy)phenyl]urea (PubChem CID 88569168) has the molecular formula C14H11F9N2O3 and a molecular weight of 426.24 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(1-hydroxyethenyl)-2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(1-hydroxyethenyl)-2-(trifluoromethoxy)phenyl]urea
PubChem CID88569168
Molecular FormulaC14H11F9N2O3
Molecular Weight426.24 g/mol
Exact Mass426.06
IUPAC Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(1-hydroxyethenyl)-2-(trifluoromethoxy)phenyl]urea
SMILESC=C(O)c1ccc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C14H11F9N2O3/c1-6(26)7-3-4-8(9(5-7)28-14(21,22)23)24-10(27)25-11(2,12(15,16)17)13(18,19)20/h3-5,26H,1H2,2H3,(H2,24,25,27)
InChIKeyURPADOXOIVJTHP-UHFFFAOYSA-N
XLogP5.12
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.24
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea
CID 123231356
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11516527
tert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate
CID 164842628
methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate
CID 99793528
3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 103193516
1-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
CID 71672236
N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103193670
2-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]butanamide
CID 103193041
1-[2-(3-aminopropoxy)-5-(trifluoromethoxy)phenyl]-3-tert-butylurea
CID 89492902
3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid
CID 164893526
4-(carbamothioylamino)-3-methoxybenzoic acid
CID 91875438
1-(2-methyl-2-phenylpropanoyl)-4-[4-(sulfinoamino)-3-(trifluoromethoxy)benzoyl]piperazine
CID 149422701

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(1-hydroxyethenyl)-2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(1-hydroxyethenyl)-2-(trifluoromethoxy)phenyl]urea (CID 88569168) is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(1-hydroxyethenyl)-2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(1-hydroxyethenyl)-2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(1-hydroxyethenyl)-2-(trifluoromethoxy)phenyl]urea is C=C(O)c1ccc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)c(OC(F)(F)F)c1.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(1-hydroxyethenyl)-2-(trifluoromethoxy)phenyl]urea?
The InChIKey is URPADOXOIVJTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F9N2O3/c1-6(26)7-3-4-8(9(5-7)28-14(21,22)23)24-10(27)25-11(2,12(15,16)17)13(18,19)20/h3-5,26H,1H2,2H3,(H2,24,25,27).
What are the key properties of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(1-hydroxyethenyl)-2-(trifluoromethoxy)phenyl]urea?
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(1-hydroxyethenyl)-2-(trifluoromethoxy)phenyl]urea has a molecular weight of 426.24 g/mol, XLogP of 5.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(1-hydroxyethenyl)-2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 88569168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).