1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea

C13H12F8N2O — CID 88569200

IUPAC1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(F)(F)C(C)(NC(=O)Nc1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C13H12F8N2O/c1-10(11(2,14)15,13(19,20)21)23-9(24)22-8-5-3-7(4-6-8)12(16,17)18/h3-6H,1-2H3,(H2,22,23,24)
InChIKeyMMKUDSWGTLBSFO-UHFFFAOYSA-N
MW364.24 g/mol
LogP4.80
Rot. Bonds3

About 1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea

1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 88569200) has the molecular formula C13H12F8N2O and a molecular weight of 364.24 g/mol. Its IUPAC name is 1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID88569200
Molecular FormulaC13H12F8N2O
Molecular Weight364.24 g/mol
Exact Mass364.08
IUPAC Name1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(F)(F)C(C)(NC(=O)Nc1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C13H12F8N2O/c1-10(11(2,14)15,13(19,20)21)23-9(24)22-8-5-3-7(4-6-8)12(16,17)18/h3-6H,1-2H3,(H2,22,23,24)
InChIKeyMMKUDSWGTLBSFO-UHFFFAOYSA-N
XLogP4.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-cyanophenyl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea
CID 123852561
1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 60781787
1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 107847635
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11516527
2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 139384639
1-prop-1-en-2-yl-3-[4-(trifluoromethyl)phenyl]urea
CID 108910439
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825
N-methyl-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 44998962
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
1-ethenyl-3-[4-(trifluoromethyl)phenyl]urea
CID 108909328
2-methoxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 18709942

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 88569200) is 1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea is CC(F)(F)C(C)(NC(=O)Nc1ccc(C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of 1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is MMKUDSWGTLBSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F8N2O/c1-10(11(2,14)15,13(19,20)21)23-9(24)22-8-5-3-7(4-6-8)12(16,17)18/h3-6H,1-2H3,(H2,22,23,24).
What are the key properties of 1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 364.24 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 88569200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).