1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-phenylbenzene

C18H18BrF3O — CID 164667453

IUPAC1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-phenylbenzene
SMILESFC(F)(F)C(OCCCCBr)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H18BrF3O/c19-12-4-5-13-23-17(18(20,21)22)16-10-8-15(9-11-16)14-6-2-1-3-7-14/h1-3,6-11,17H,4-5,12-13H2
InChIKeyMDKCPYSHBYGRFE-UHFFFAOYSA-N
MW387.24 g/mol
LogP6.15
Rot. Bonds7

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

1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-phenylbenzene (PubChem CID 164667453) has the molecular formula C18H18BrF3O and a molecular weight of 387.24 g/mol. Its IUPAC name is 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-phenylbenzene.

Molecular Properties

Compound Name1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-phenylbenzene
PubChem CID164667453
Molecular FormulaC18H18BrF3O
Molecular Weight387.24 g/mol
Exact Mass386.05
IUPAC Name1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-phenylbenzene
SMILESFC(F)(F)C(OCCCCBr)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H18BrF3O/c19-12-4-5-13-23-17(18(20,21)22)16-10-8-15(9-11-16)14-6-2-1-3-7-14/h1-3,6-11,17H,4-5,12-13H2
InChIKeyMDKCPYSHBYGRFE-UHFFFAOYSA-N
XLogP6.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.24
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4-Bis(methoxymethyl)biphenyl
CID 1519430
4-(Methoxy-phenyl-methyl)-biphenyl
CID 4408101
Diphenylmethyl propyl ether
CID 4651659
p-Phenylstyrene oxide
CID 147632
Furan, 2,5-diphenyl-tetrahydro-
CID 576417
2-Methyl-3-[4-[4-(3-methyloxiran-2-yl)phenyl]phenyl]oxirane
CID 229321
(2S,3R,4S,5R)-3,4-dimethyl-2,5-bis(4-methylphenyl)oxolane
CID 145958819
2,2-Bis(4-fluorophenyl)tetrahydrofuran
CID 96739
Calyxolane A
CID 10609194
Calyxolane B
CID 10775525
1,1'-[Oxybis(2,2,2-trifluoro-1,1-ethanediyl)]dibenzene
CID 13207006
1,1'-(Butoxymethylene)dibenzene
CID 348467

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-phenylbenzene?
The IUPAC name of 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-phenylbenzene (CID 164667453) is 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-phenylbenzene.
What is the SMILES notation for 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-phenylbenzene?
The canonical SMILES for 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-phenylbenzene is FC(F)(F)C(OCCCCBr)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-phenylbenzene?
The InChIKey is MDKCPYSHBYGRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3O/c19-12-4-5-13-23-17(18(20,21)22)16-10-8-15(9-11-16)14-6-2-1-3-7-14/h1-3,6-11,17H,4-5,12-13H2.
What are the key properties of 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-phenylbenzene?
1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-phenylbenzene has a molecular weight of 387.24 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-phenylbenzene is sourced from PubChem (CID 164667453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).