1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-[4-(bromomethyl)phenyl]benzene

C19H19Br2F3O — CID 164666427

IUPAC1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-[4-(bromomethyl)phenyl]benzene
SMILESFC(F)(F)C(OCCCCBr)c1ccc(-c2ccc(CBr)cc2)cc1
InChIInChI=1S/C19H19Br2F3O/c20-11-1-2-12-25-18(19(22,23)24)17-9-7-16(8-10-17)15-5-3-14(13-21)4-6-15/h3-10,18H,1-2,11-13H2
InChIKeyJOTLFNFEQCLLPE-UHFFFAOYSA-N
MW480.16 g/mol
LogP7.04
Rot. Bonds8

About 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-[4-(bromomethyl)phenyl]benzene

1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-[4-(bromomethyl)phenyl]benzene (PubChem CID 164666427) has the molecular formula C19H19Br2F3O and a molecular weight of 480.16 g/mol. Its IUPAC name is 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-[4-(bromomethyl)phenyl]benzene.

Molecular Properties

Compound Name1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-[4-(bromomethyl)phenyl]benzene
PubChem CID164666427
Molecular FormulaC19H19Br2F3O
Molecular Weight480.16 g/mol
Exact Mass477.98
IUPAC Name1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-[4-(bromomethyl)phenyl]benzene
SMILESFC(F)(F)C(OCCCCBr)c1ccc(-c2ccc(CBr)cc2)cc1
InChIInChI=1S/C19H19Br2F3O/c20-11-1-2-12-25-18(19(22,23)24)17-9-7-16(8-10-17)15-5-3-14(13-21)4-6-15/h3-10,18H,1-2,11-13H2
InChIKeyJOTLFNFEQCLLPE-UHFFFAOYSA-N
XLogP7.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.16
LogP ≤ 57.04
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

(2S,3R,4S,5R)-3,4-dimethyl-2,5-bis(4-methylphenyl)oxolane
CID 145958819
1,1'-[Oxybis(2,2,2-trifluoro-1,1-ethanediyl)]dibenzene
CID 13207006
Ether, alpha-(bromomethyl)-p-isopropylbenzyl pentyl
CID 30566
Ether, alpha-(bromomethyl)-p-isopropylbenzyl dodecyl
CID 30567
Ether, alpha-(bromomethyl)-p-tert-butylbenzyl octyl
CID 30568
Ether, alpha-(bromomethyl)-p-hexylbenzyl 2-ethylhexyl
CID 30569
1-(2-Bromo-1-butoxyethyl)-4-octylbenzene
CID 30570
1-(2-Bromo-1-butoxyethyl)-4-cyclopentylbenzene
CID 30571
Ether, alpha-(bromomethyl)-p-cyclopentylbenzyl pentyl
CID 30572
Ether, alpha-(bromomethyl)-p-cyclopentylbenzyl octyl
CID 30573
Ether, alpha-(bromomethyl)-p-cyclopentylbenzyl 2-ethylhexyl
CID 30574
Ether, alpha-(bromomethyl)-p-cyclohexylbenzyl pentyl
CID 30575

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-[4-(bromomethyl)phenyl]benzene?
The IUPAC name of 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-[4-(bromomethyl)phenyl]benzene (CID 164666427) is 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-[4-(bromomethyl)phenyl]benzene.
What is the SMILES notation for 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-[4-(bromomethyl)phenyl]benzene?
The canonical SMILES for 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-[4-(bromomethyl)phenyl]benzene is FC(F)(F)C(OCCCCBr)c1ccc(-c2ccc(CBr)cc2)cc1.
What is the InChIKey of 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-[4-(bromomethyl)phenyl]benzene?
The InChIKey is JOTLFNFEQCLLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2F3O/c20-11-1-2-12-25-18(19(22,23)24)17-9-7-16(8-10-17)15-5-3-14(13-21)4-6-15/h3-10,18H,1-2,11-13H2.
What are the key properties of 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-[4-(bromomethyl)phenyl]benzene?
1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-[4-(bromomethyl)phenyl]benzene has a molecular weight of 480.16 g/mol, XLogP of 7.04, 8 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-[4-(bromomethyl)phenyl]benzene is sourced from PubChem (CID 164666427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).