1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(4-methoxyphenyl)urea

C12H12F6N2O2 — CID 916288

IUPAC1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C12H12F6N2O2/c1-10(11(13,14)15,12(16,17)18)20-9(21)19-7-3-5-8(22-2)6-4-7/h3-6H,1-2H3,(H2,19,20,21)
InChIKeyZNIAIGGZLZQNAG-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.70
Rot. Bonds3

About 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(4-methoxyphenyl)urea

1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(4-methoxyphenyl)urea (PubChem CID 916288) has the molecular formula C12H12F6N2O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(4-methoxyphenyl)urea
PubChem CID916288
Molecular FormulaC12H12F6N2O2
Molecular Weight330.23 g/mol
Exact Mass330.08
IUPAC Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C12H12F6N2O2/c1-10(11(13,14)15,12(16,17)18)20-9(21)19-7-3-5-8(22-2)6-4-7/h3-6H,1-2H3,(H2,19,20,21)
InChIKeyZNIAIGGZLZQNAG-UHFFFAOYSA-N
XLogP3.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-Methoxyphenyl)Acetamide
CID 5827
Dulcin
CID 9013
1-Trifluoromethoxyphenyl-3-(1-propionylpiperidine-4-yl)urea
CID 44142782
N-(4-Methoxyphenyl)-N'-phenylthiourea
CID 686507
(4-(Trifluoromethoxy)phenyl)urea
CID 2779224
4-Thioureidoanisole
CID 667549
2,2,2-Trifluoro-N-(4-methoxy-phenyl)-acetamide
CID 101284
1-Piperidinecarboxamide, N-(4-methoxyphenyl)-
CID 200753
N-(4-methoxyphenyl)acrylamide
CID 82197
N-(4-Methoxyphenyl)formamide
CID 79616
1-Cyclohexyl-3-(4-methoxy-phenyl)-urea
CID 3397178
3-(4-Methoxyphenyl)-1,1-dimethylurea
CID 23550

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(4-methoxyphenyl)urea (CID 916288) is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(4-methoxyphenyl)urea?
The InChIKey is ZNIAIGGZLZQNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6N2O2/c1-10(11(13,14)15,12(16,17)18)20-9(21)19-7-3-5-8(22-2)6-4-7/h3-6H,1-2H3,(H2,19,20,21).
What are the key properties of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(4-methoxyphenyl)urea?
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(4-methoxyphenyl)urea has a molecular weight of 330.23 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 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-methoxyphenyl)urea is sourced from PubChem (CID 916288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).