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

C13H11BrF8N2O2 — CID 123231356

IUPAC1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea
SMILESCC(F)(F)C(C)(NC(=O)Nc1ccc(Br)cc1OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H11BrF8N2O2/c1-10(11(2,15)16,12(17,18)19)24-9(25)23-7-4-3-6(14)5-8(7)26-13(20,21)22/h3-5H,1-2H3,(H2,23,24,25)
InChIKeySFFBMPRMJOXCAM-UHFFFAOYSA-N
MW459.13 g/mol
LogP5.45
Rot. Bonds4

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

1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea (PubChem CID 123231356) has the molecular formula C13H11BrF8N2O2 and a molecular weight of 459.13 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea
PubChem CID123231356
Molecular FormulaC13H11BrF8N2O2
Molecular Weight459.13 g/mol
Exact Mass457.99
IUPAC Name1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea
SMILESCC(F)(F)C(C)(NC(=O)Nc1ccc(Br)cc1OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H11BrF8N2O2/c1-10(11(2,15)16,12(17,18)19)24-9(25)23-7-4-3-6(14)5-8(7)26-13(20,21)22/h3-5H,1-2H3,(H2,23,24,25)
InChIKeySFFBMPRMJOXCAM-UHFFFAOYSA-N
XLogP5.45
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.13
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea with MolForge

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Related Compounds

1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(1-hydroxyethenyl)-2-(trifluoromethoxy)phenyl]urea
CID 88569168
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
3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 103193516
2-amino-N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-ethylbutanamide
CID 103193350
N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-cyano-3-methylbutanamide
CID 103193410
methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate
CID 99793528
4-bromo-N-(2-ethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192902
2-[4-bromo-2-(trifluoromethoxy)anilino]-N-propan-2-ylacetamide
CID 103193211
3-[4-bromo-2-(trifluoromethoxy)anilino]-N-methylpropanamide
CID 103193272
methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate
CID 103193251
N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-propoxyacetamide
CID 103275037

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea?
The IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea (CID 123231356) is 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea is CC(F)(F)C(C)(NC(=O)Nc1ccc(Br)cc1OC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea?
The InChIKey is SFFBMPRMJOXCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF8N2O2/c1-10(11(2,15)16,12(17,18)19)24-9(25)23-7-4-3-6(14)5-8(7)26-13(20,21)22/h3-5H,1-2H3,(H2,23,24,25).
What are the key properties of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea?
1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea has a molecular weight of 459.13 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea is sourced from PubChem (CID 123231356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).