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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Related Compounds

Halfenprox
CID 10140464
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CID 58997815
4-Ethoxy-2,3-difluoro-4'-propyl-1,1'-biphenyl
CID 68642346
Benzene, 1-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067125
2-(2-Bromoethoxy)naphthalene
CID 640692
1-Butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 22184028
4a(2)-Butyl-4-ethoxy-2,3-difluoro-1,1a(2)-biphenyl
CID 60015136
Benzene, 1-ethoxy-2,3-difluoro-4-(trans-4-pentylcyclohexyl)-
CID 17884194
3~4~-Ethoxy-3~2~,3~3~-difluoro-1~4~-propyl-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~-hexahydro-1~1~,2~1~:2~4~,3~1~-terphenyl
CID 18681376
1-(Phenylmethoxy)-3-(trifluoromethyl)benzene
CID 2735991
1,1'-Oxybis[4-(tridecafluorohexyl)benzene]
CID 23237886

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).