1-[1-(4-bromocyclohexyl)oxy-2,2,2-trifluoroethyl]-4-phenylbenzene

C20H20BrF3O — CID 164666425

IUPAC1-[1-(4-bromocyclohexyl)oxy-2,2,2-trifluoroethyl]-4-phenylbenzene
SMILESFC(F)(F)C(OC1CCC(Br)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H20BrF3O/c21-17-10-12-18(13-11-17)25-19(20(22,23)24)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17-19H,10-13H2
InChIKeyDOHOYHNPVWSEOG-UHFFFAOYSA-N
MW413.28 g/mol
LogP6.68
Rot. Bonds4

About 1-[1-(4-bromocyclohexyl)oxy-2,2,2-trifluoroethyl]-4-phenylbenzene

1-[1-(4-bromocyclohexyl)oxy-2,2,2-trifluoroethyl]-4-phenylbenzene (PubChem CID 164666425) has the molecular formula C20H20BrF3O and a molecular weight of 413.28 g/mol. Its IUPAC name is 1-[1-(4-bromocyclohexyl)oxy-2,2,2-trifluoroethyl]-4-phenylbenzene.

Molecular Properties

Compound Name1-[1-(4-bromocyclohexyl)oxy-2,2,2-trifluoroethyl]-4-phenylbenzene
PubChem CID164666425
Molecular FormulaC20H20BrF3O
Molecular Weight413.28 g/mol
Exact Mass412.06
IUPAC Name1-[1-(4-bromocyclohexyl)oxy-2,2,2-trifluoroethyl]-4-phenylbenzene
SMILESFC(F)(F)C(OC1CCC(Br)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H20BrF3O/c21-17-10-12-18(13-11-17)25-19(20(22,23)24)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17-19H,10-13H2
InChIKeyDOHOYHNPVWSEOG-UHFFFAOYSA-N
XLogP6.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.28
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[1-(4-bromocyclohexyl)oxy-2,2,2-trifluoroethyl]-4-phenylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(Methoxy-phenyl-methyl)-biphenyl
CID 4408101
Ether, alpha-(bromomethyl)-p-isopropylbenzyl pentyl
CID 30566
Ether, alpha-(bromomethyl)-p-isopropylbenzyl dodecyl
CID 30567
1-(2-Bromo-1-butoxyethyl)-4-octylbenzene
CID 30570
Ether, alpha-(bromomethyl)-p-cyclohexylbenzyl pentyl
CID 30575
Ether, alpha-(bromomethyl)-p-cyclohexylbenzyl hexyl
CID 30576
Ether, alpha-(bromomethyl)-p-cyclohexylbenzyl octyl
CID 30577
Ether, alpha-(bromomethyl)-p-cyclohexylbenzyl 2-ethylhexyl
CID 30578
2-Phenyl-3-[4-(trifluoromethyl)phenyl]oxirane
CID 72815261
(2R,3S)-3-bromo-2-[4-(trifluoromethyl)phenyl]oxane
CID 139247600
3,4-Bis[(4-fluorophenyl)selanyl]-2-(4-methylphenyl)-2,5-dihydrofuran
CID 154713145
1,1',1''-[(2,2,2-Trifluoroethoxy)methanetriyl]tribenzene
CID 271454

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromocyclohexyl)oxy-2,2,2-trifluoroethyl]-4-phenylbenzene?
The IUPAC name of 1-[1-(4-bromocyclohexyl)oxy-2,2,2-trifluoroethyl]-4-phenylbenzene (CID 164666425) is 1-[1-(4-bromocyclohexyl)oxy-2,2,2-trifluoroethyl]-4-phenylbenzene.
What is the SMILES notation for 1-[1-(4-bromocyclohexyl)oxy-2,2,2-trifluoroethyl]-4-phenylbenzene?
The canonical SMILES for 1-[1-(4-bromocyclohexyl)oxy-2,2,2-trifluoroethyl]-4-phenylbenzene is FC(F)(F)C(OC1CCC(Br)CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[1-(4-bromocyclohexyl)oxy-2,2,2-trifluoroethyl]-4-phenylbenzene?
The InChIKey is DOHOYHNPVWSEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF3O/c21-17-10-12-18(13-11-17)25-19(20(22,23)24)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17-19H,10-13H2.
What are the key properties of 1-[1-(4-bromocyclohexyl)oxy-2,2,2-trifluoroethyl]-4-phenylbenzene?
1-[1-(4-bromocyclohexyl)oxy-2,2,2-trifluoroethyl]-4-phenylbenzene has a molecular weight of 413.28 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromocyclohexyl)oxy-2,2,2-trifluoroethyl]-4-phenylbenzene is sourced from PubChem (CID 164666425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).