5-[[4-[(4-bromophenyl)-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene

C23H27BrF2O — CID 118603320

IUPAC5-[[4-[(4-bromophenyl)-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene
SMILESCc1cc(CC2CCC(OC(F)(F)c3ccc(Br)cc3)CC2)cc(C)c1C
InChIInChI=1S/C23H27BrF2O/c1-15-12-19(13-16(2)17(15)3)14-18-4-10-22(11-5-18)27-23(25,26)20-6-8-21(24)9-7-20/h6-9,12-13,18,22H,4-5,10-11,14H2,1-3H3
InChIKeyUVTUVRCGRQVBGY-UHFFFAOYSA-N
MW437.37 g/mol
LogP7.24
Rot. Bonds5

About 5-[[4-[(4-bromophenyl)-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene

5-[[4-[(4-bromophenyl)-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene (PubChem CID 118603320) has the molecular formula C23H27BrF2O and a molecular weight of 437.37 g/mol. Its IUPAC name is 5-[[4-[(4-bromophenyl)-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene.

Molecular Properties

Compound Name5-[[4-[(4-bromophenyl)-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene
PubChem CID118603320
Molecular FormulaC23H27BrF2O
Molecular Weight437.37 g/mol
Exact Mass436.12
IUPAC Name5-[[4-[(4-bromophenyl)-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene
SMILESCc1cc(CC2CCC(OC(F)(F)c3ccc(Br)cc3)CC2)cc(C)c1C
InChIInChI=1S/C23H27BrF2O/c1-15-12-19(13-16(2)17(15)3)14-18-4-10-22(11-5-18)27-23(25,26)20-6-8-21(24)9-7-20/h6-9,12-13,18,22H,4-5,10-11,14H2,1-3H3
InChIKeyUVTUVRCGRQVBGY-UHFFFAOYSA-N
XLogP7.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R,4aR,7R,8aR)-2-(4-bromophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene
CID 162662994
(3Z)-3-[(4-bromophenyl)methylidene]-1-(trifluoromethyl)-1H-2-benzofuran
CID 135022521
(2S)-5-[(4-bromophenyl)methoxy]-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol
CID 139037909
1-[1-(4-Bromocyclohexyl)oxy-2,2,2-trifluoroethyl]-4-phenylbenzene
CID 164666425
[(4-Bromophenyl)-(2,4,6-trimethylphenyl)methyl] acetate
CID 135010883
1-Benzyl-3-[[2-(2-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene
CID 20036646
1-[1-[(1S,2S,3S)-3-(bromomethyl)-2-phenylcyclohexyl]oxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 22885734
4-Bromo-2-fluoro-1-[2-(methoxymethyl)phenyl]benzene
CID 54220444
1-Benzyl-3-[[2-(4-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene
CID 57172479
1-[4-[4-[(2,6-Dimethylphenyl)-difluoromethoxy]cyclohexyl]cyclohexyl]-3,5-dimethylbenzene
CID 57604541
2-[[4-[(4-Ethylcyclohexyl)methyl]cyclohexyl]oxy-difluoromethyl]-1,3,5-trimethylbenzene
CID 57604542
5-[[4-[(4-Bromocyclohexyl)methyl]cyclohexyl]methyl]-2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]oxymethyl]-1,3-dimethylbenzene
CID 58383548

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-bromophenyl)-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene?
The IUPAC name of 5-[[4-[(4-bromophenyl)-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene (CID 118603320) is 5-[[4-[(4-bromophenyl)-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene.
What is the SMILES notation for 5-[[4-[(4-bromophenyl)-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene?
The canonical SMILES for 5-[[4-[(4-bromophenyl)-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene is Cc1cc(CC2CCC(OC(F)(F)c3ccc(Br)cc3)CC2)cc(C)c1C.
What is the InChIKey of 5-[[4-[(4-bromophenyl)-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene?
The InChIKey is UVTUVRCGRQVBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrF2O/c1-15-12-19(13-16(2)17(15)3)14-18-4-10-22(11-5-18)27-23(25,26)20-6-8-21(24)9-7-20/h6-9,12-13,18,22H,4-5,10-11,14H2,1-3H3.
What are the key properties of 5-[[4-[(4-bromophenyl)-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene?
5-[[4-[(4-bromophenyl)-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene has a molecular weight of 437.37 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-bromophenyl)-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene is sourced from PubChem (CID 118603320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).