1-[(4-bromophenyl)methoxy]-5-fluoro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene

C20H15BrF4O — CID 174556579

IUPAC1-[(4-bromophenyl)methoxy]-5-fluoro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1(F)CC(OCc2ccc(Br)cc2)=CC=C1c1ccccc1
InChIInChI=1S/C20H15BrF4O/c21-16-8-6-14(7-9-16)13-26-17-10-11-18(15-4-2-1-3-5-15)19(22,12-17)20(23,24)25/h1-11H,12-13H2
InChIKeyVFEWIBXANNDOJO-UHFFFAOYSA-N
MW427.24 g/mol
LogP6.61
Rot. Bonds4

About 1-[(4-bromophenyl)methoxy]-5-fluoro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene

1-[(4-bromophenyl)methoxy]-5-fluoro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 174556579) has the molecular formula C20H15BrF4O and a molecular weight of 427.24 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methoxy]-5-fluoro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(4-bromophenyl)methoxy]-5-fluoro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID174556579
Molecular FormulaC20H15BrF4O
Molecular Weight427.24 g/mol
Exact Mass426.02
IUPAC Name1-[(4-bromophenyl)methoxy]-5-fluoro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1(F)CC(OCc2ccc(Br)cc2)=CC=C1c1ccccc1
InChIInChI=1S/C20H15BrF4O/c21-16-8-6-14(7-9-16)13-26-17-10-11-18(15-4-2-1-3-5-15)19(22,12-17)20(23,24)25/h1-11H,12-13H2
InChIKeyVFEWIBXANNDOJO-UHFFFAOYSA-N
XLogP6.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.24
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethylbenzene
CID 147017621
4-[4-(4-bromophenyl)phenyl]-2-fluoro-1-phenylmethoxybenzene
CID 54061452
1-bromo-4-phenylmethoxybenzene;oxolane
CID 175495084
2-bromo-6-[(4-bromophenyl)methoxy]pyridine
CID 82824913
1-bromo-4-[[2-(bromomethyl)phenoxy]methyl]benzene
CID 43141593
4-bromo-2-(2,2-difluorocyclopropyl)-1-phenylmethoxybenzene
CID 156555603
3-(4-bromophenyl)-2,6-bis(phenylmethoxy)pyridine
CID 163203487
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene
CID 79453447
(4-bromophenyl)methoxymethyl-trifluoroboranuide
CID 82826221
1-bromo-4-(2-phenylbutan-2-yloxymethyl)benzene
CID 5105675
1-(4-bromophenyl)-2,3-difluoro-4-phenylmethoxybenzene
CID 54164319
7-[(4-bromophenyl)methoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 3572340

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methoxy]-5-fluoro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-[(4-bromophenyl)methoxy]-5-fluoro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 174556579) is 1-[(4-bromophenyl)methoxy]-5-fluoro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-[(4-bromophenyl)methoxy]-5-fluoro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-[(4-bromophenyl)methoxy]-5-fluoro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1(F)CC(OCc2ccc(Br)cc2)=CC=C1c1ccccc1.
What is the InChIKey of 1-[(4-bromophenyl)methoxy]-5-fluoro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is VFEWIBXANNDOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF4O/c21-16-8-6-14(7-9-16)13-26-17-10-11-18(15-4-2-1-3-5-15)19(22,12-17)20(23,24)25/h1-11H,12-13H2.
What are the key properties of 1-[(4-bromophenyl)methoxy]-5-fluoro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
1-[(4-bromophenyl)methoxy]-5-fluoro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 427.24 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methoxy]-5-fluoro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 174556579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).