1,5-dibromo-2,4-bis[3-phenyl-2-(trifluoromethoxy)phenyl]pentan-3-one

C31H22Br2F6O3 — CID 174489086

IUPAC1,5-dibromo-2,4-bis[3-phenyl-2-(trifluoromethoxy)phenyl]pentan-3-one
SMILESO=C(C(CBr)c1cccc(-c2ccccc2)c1OC(F)(F)F)C(CBr)c1cccc(-c2ccccc2)c1OC(F)(F)F
InChIInChI=1S/C31H22Br2F6O3/c32-17-25(23-15-7-13-21(19-9-3-1-4-10-19)28(23)41-30(34,35)36)27(40)26(18-33)24-16-8-14-22(20-11-5-2-6-12-20)29(24)42-31(37,38)39/h1-16,25-26H,17-18H2
InChIKeyIWTLTGOOKUPJRH-UHFFFAOYSA-N
MW716.31 g/mol
LogP10.04
Rot. Bonds10

About 1,5-dibromo-2,4-bis[3-phenyl-2-(trifluoromethoxy)phenyl]pentan-3-one

1,5-dibromo-2,4-bis[3-phenyl-2-(trifluoromethoxy)phenyl]pentan-3-one (PubChem CID 174489086) has the molecular formula C31H22Br2F6O3 and a molecular weight of 716.31 g/mol. Its IUPAC name is 1,5-dibromo-2,4-bis[3-phenyl-2-(trifluoromethoxy)phenyl]pentan-3-one.

Molecular Properties

Compound Name1,5-dibromo-2,4-bis[3-phenyl-2-(trifluoromethoxy)phenyl]pentan-3-one
PubChem CID174489086
Molecular FormulaC31H22Br2F6O3
Molecular Weight716.31 g/mol
Exact Mass713.98
IUPAC Name1,5-dibromo-2,4-bis[3-phenyl-2-(trifluoromethoxy)phenyl]pentan-3-one
SMILESO=C(C(CBr)c1cccc(-c2ccccc2)c1OC(F)(F)F)C(CBr)c1cccc(-c2ccccc2)c1OC(F)(F)F
InChIInChI=1S/C31H22Br2F6O3/c32-17-25(23-15-7-13-21(19-9-3-1-4-10-19)28(23)41-30(34,35)36)27(40)26(18-33)24-16-8-14-22(20-11-5-2-6-12-20)29(24)42-31(37,38)39/h1-16,25-26H,17-18H2
InChIKeyIWTLTGOOKUPJRH-UHFFFAOYSA-N
XLogP10.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.31
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-phenyl-2-(trifluoromethoxy)phenyl]methanol
CID 174537079
3-phenyl-2-(trifluoromethoxy)aniline
CID 68852161
1,5-dibromo-2,4-bis[2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-one
CID 151614865
1,5-dibromo-2,4-bis(4-phenylphenyl)pentan-3-one
CID 141048792
1-[3-phenyl-2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid
CID 174487743
1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615804
1-bromo-1-[3-ethoxy-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615885
2-(5-phenylnaphthalen-1-yl)propanoic acid
CID 21450414
2-(2-phenylphenyl)pentanoic acid
CID 67565626
(2S)-2-amino-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 150225443
2-ethoxy-1,3-diphenylbenzene;zinc
CID 175181234
2-[2-amino-3-(trifluoromethoxy)phenyl]butanoic acid
CID 106988052

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2,4-bis[3-phenyl-2-(trifluoromethoxy)phenyl]pentan-3-one?
The IUPAC name of 1,5-dibromo-2,4-bis[3-phenyl-2-(trifluoromethoxy)phenyl]pentan-3-one (CID 174489086) is 1,5-dibromo-2,4-bis[3-phenyl-2-(trifluoromethoxy)phenyl]pentan-3-one.
What is the SMILES notation for 1,5-dibromo-2,4-bis[3-phenyl-2-(trifluoromethoxy)phenyl]pentan-3-one?
The canonical SMILES for 1,5-dibromo-2,4-bis[3-phenyl-2-(trifluoromethoxy)phenyl]pentan-3-one is O=C(C(CBr)c1cccc(-c2ccccc2)c1OC(F)(F)F)C(CBr)c1cccc(-c2ccccc2)c1OC(F)(F)F.
What is the InChIKey of 1,5-dibromo-2,4-bis[3-phenyl-2-(trifluoromethoxy)phenyl]pentan-3-one?
The InChIKey is IWTLTGOOKUPJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Br2F6O3/c32-17-25(23-15-7-13-21(19-9-3-1-4-10-19)28(23)41-30(34,35)36)27(40)26(18-33)24-16-8-14-22(20-11-5-2-6-12-20)29(24)42-31(37,38)39/h1-16,25-26H,17-18H2.
What are the key properties of 1,5-dibromo-2,4-bis[3-phenyl-2-(trifluoromethoxy)phenyl]pentan-3-one?
1,5-dibromo-2,4-bis[3-phenyl-2-(trifluoromethoxy)phenyl]pentan-3-one has a molecular weight of 716.31 g/mol, XLogP of 10.04, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2,4-bis[3-phenyl-2-(trifluoromethoxy)phenyl]pentan-3-one is sourced from PubChem (CID 174489086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).