1-[2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea

C26H22BrF9N2O3 — CID 163952746

IUPAC1-[2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC1(Br)C=CC(CC(NC(=O)NCC(F)(F)F)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)=CC1
InChIInChI=1S/C26H22BrF9N2O3/c1-22(27)10-8-16(9-11-22)14-23(38-21(39)37-15-24(28,29)30,17-4-2-6-19(12-17)40-25(31,32)33)18-5-3-7-20(13-18)41-26(34,35)36/h2-10,12-13H,11,14-15H2,1H3,(H2,37,38,39)
InChIKeySASWXCBUDMNMEA-UHFFFAOYSA-N
MW661.36 g/mol
LogP8.02
Rot. Bonds8

About 1-[2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea

1-[2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 163952746) has the molecular formula C26H22BrF9N2O3 and a molecular weight of 661.36 g/mol. Its IUPAC name is 1-[2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID163952746
Molecular FormulaC26H22BrF9N2O3
Molecular Weight661.36 g/mol
Exact Mass660.07
IUPAC Name1-[2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC1(Br)C=CC(CC(NC(=O)NCC(F)(F)F)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)=CC1
InChIInChI=1S/C26H22BrF9N2O3/c1-22(27)10-8-16(9-11-22)14-23(38-21(39)37-15-24(28,29)30,17-4-2-6-19(12-17)40-25(31,32)33)18-5-3-7-20(13-18)41-26(34,35)36/h2-10,12-13H,11,14-15H2,1H3,(H2,37,38,39)
InChIKeySASWXCBUDMNMEA-UHFFFAOYSA-N
XLogP8.02
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.36
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea (CID 163952746) is 1-[2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea is CC1(Br)C=CC(CC(NC(=O)NCC(F)(F)F)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)=CC1.
What is the InChIKey of 1-[2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is SASWXCBUDMNMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF9N2O3/c1-22(27)10-8-16(9-11-22)14-23(38-21(39)37-15-24(28,29)30,17-4-2-6-19(12-17)40-25(31,32)33)18-5-3-7-20(13-18)41-26(34,35)36/h2-10,12-13H,11,14-15H2,1H3,(H2,37,38,39).
What are the key properties of 1-[2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea?
1-[2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 661.36 g/mol, XLogP of 8.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 163952746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).