4-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-1-(2-fluorophenyl)-2-(trifluoromethyl)benzene

C20H15BrF4O — CID 71211305

IUPAC4-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-1-(2-fluorophenyl)-2-(trifluoromethyl)benzene
SMILESFc1ccccc1-c1ccc(OCC2=CC=C(Br)CC2)cc1C(F)(F)F
InChIInChI=1S/C20H15BrF4O/c21-14-7-5-13(6-8-14)12-26-15-9-10-16(18(11-15)20(23,24)25)17-3-1-2-4-19(17)22/h1-5,7,9-11H,6,8,12H2
InChIKeyCHAYUBPFDBHSGC-UHFFFAOYSA-N
MW427.24 g/mol
LogP6.89
Rot. Bonds4

About 4-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-1-(2-fluorophenyl)-2-(trifluoromethyl)benzene

4-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-1-(2-fluorophenyl)-2-(trifluoromethyl)benzene (PubChem CID 71211305) has the molecular formula C20H15BrF4O and a molecular weight of 427.24 g/mol. Its IUPAC name is 4-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-1-(2-fluorophenyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-1-(2-fluorophenyl)-2-(trifluoromethyl)benzene
PubChem CID71211305
Molecular FormulaC20H15BrF4O
Molecular Weight427.24 g/mol
Exact Mass426.02
IUPAC Name4-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-1-(2-fluorophenyl)-2-(trifluoromethyl)benzene
SMILESFc1ccccc1-c1ccc(OCC2=CC=C(Br)CC2)cc1C(F)(F)F
InChIInChI=1S/C20H15BrF4O/c21-14-7-5-13(6-8-14)12-26-15-9-10-16(18(11-15)20(23,24)25)17-3-1-2-4-19(17)22/h1-5,7,9-11H,6,8,12H2
InChIKeyCHAYUBPFDBHSGC-UHFFFAOYSA-N
XLogP6.89
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 ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-1-(2-fluorophenyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 4-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-1-(2-fluorophenyl)-2-(trifluoromethyl)benzene (CID 71211305) is 4-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-1-(2-fluorophenyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-1-(2-fluorophenyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-1-(2-fluorophenyl)-2-(trifluoromethyl)benzene is Fc1ccccc1-c1ccc(OCC2=CC=C(Br)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-1-(2-fluorophenyl)-2-(trifluoromethyl)benzene?
The InChIKey is CHAYUBPFDBHSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF4O/c21-14-7-5-13(6-8-14)12-26-15-9-10-16(18(11-15)20(23,24)25)17-3-1-2-4-19(17)22/h1-5,7,9-11H,6,8,12H2.
What are the key properties of 4-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-1-(2-fluorophenyl)-2-(trifluoromethyl)benzene?
4-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-1-(2-fluorophenyl)-2-(trifluoromethyl)benzene has a molecular weight of 427.24 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-1-(2-fluorophenyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 71211305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).