1-(4-cyanophenyl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea

C13H12F5N3O — CID 123852561

IUPAC1-(4-cyanophenyl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea
SMILESCC(F)(F)C(C)(NC(=O)Nc1ccc(C#N)cc1)C(F)(F)F
InChIInChI=1S/C13H12F5N3O/c1-11(12(2,14)15,13(16,17)18)21-10(22)20-9-5-3-8(7-19)4-6-9/h3-6H,1-2H3,(H2,20,21,22)
InChIKeyVCQQRGFFMLMPOC-UHFFFAOYSA-N
MW321.25 g/mol
LogP3.66
Rot. Bonds3

About 1-(4-cyanophenyl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea

1-(4-cyanophenyl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea (PubChem CID 123852561) has the molecular formula C13H12F5N3O and a molecular weight of 321.25 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea
PubChem CID123852561
Molecular FormulaC13H12F5N3O
Molecular Weight321.25 g/mol
Exact Mass321.09
IUPAC Name1-(4-cyanophenyl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea
SMILESCC(F)(F)C(C)(NC(=O)Nc1ccc(C#N)cc1)C(F)(F)F
InChIInChI=1S/C13H12F5N3O/c1-11(12(2,14)15,13(16,17)18)21-10(22)20-9-5-3-8(7-19)4-6-9/h3-6H,1-2H3,(H2,20,21,22)
InChIKeyVCQQRGFFMLMPOC-UHFFFAOYSA-N
XLogP3.66
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 88569200
N-(4-cyanophenyl)-2,2-difluoropropanamide
CID 142563454
4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043313
N-(4-cyanophenyl)-2,2-dimethylpropanamide
CID 4927441
N'-tert-butyl-N-(4-cyanophenyl)oxamide
CID 108506832
1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea
CID 112700266
N-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 3376836
N-(4-cyanophenyl)-2,2-difluoropropanamide;N-(4-cyanophenyl)formamide;ethane
CID 142563453
1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea
CID 47159354
1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 103710020
4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65299927
ethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 7028451

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea?
The IUPAC name of 1-(4-cyanophenyl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea (CID 123852561) is 1-(4-cyanophenyl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea is CC(F)(F)C(C)(NC(=O)Nc1ccc(C#N)cc1)C(F)(F)F.
What is the InChIKey of 1-(4-cyanophenyl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea?
The InChIKey is VCQQRGFFMLMPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5N3O/c1-11(12(2,14)15,13(16,17)18)21-10(22)20-9-5-3-8(7-19)4-6-9/h3-6H,1-2H3,(H2,20,21,22).
What are the key properties of 1-(4-cyanophenyl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea?
1-(4-cyanophenyl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea has a molecular weight of 321.25 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea is sourced from PubChem (CID 123852561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).