1,3-dibromo-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]benzene

C18H16Br2F4O — CID 59009787

IUPAC1,3-dibromo-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]benzene
SMILESCC(CCc1c(Br)cccc1Br)c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C18H16Br2F4O/c1-11(8-9-14-15(19)6-3-7-16(14)20)12-4-2-5-13(10-12)25-18(23,24)17(21)22/h2-7,10-11,17H,8-9H2,1H3
InChIKeySZCNPOFMSKAPGQ-UHFFFAOYSA-N
MW484.13 g/mol
LogP7.18
Rot. Bonds7

About 1,3-dibromo-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]benzene

1,3-dibromo-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]benzene (PubChem CID 59009787) has the molecular formula C18H16Br2F4O and a molecular weight of 484.13 g/mol. Its IUPAC name is 1,3-dibromo-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]benzene.

Molecular Properties

Compound Name1,3-dibromo-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]benzene
PubChem CID59009787
Molecular FormulaC18H16Br2F4O
Molecular Weight484.13 g/mol
Exact Mass481.95
IUPAC Name1,3-dibromo-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]benzene
SMILESCC(CCc1c(Br)cccc1Br)c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C18H16Br2F4O/c1-11(8-9-14-15(19)6-3-7-16(14)20)12-4-2-5-13(10-12)25-18(23,24)17(21)22/h2-7,10-11,17H,8-9H2,1H3
InChIKeySZCNPOFMSKAPGQ-UHFFFAOYSA-N
XLogP7.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.13
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dibromophenyl)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;1,3-dibromo-2-[3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]benzene
CID 91244981
(1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine
CID 171228193
1-hexan-2-yl-3-(trifluoromethoxy)benzene
CID 123947966
N-[1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]propane-1-sulfonamide
CID 161129597
(1S)-2-fluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride
CID 171208580
(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine
CID 171228173
(4R)-4-amino-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-ol
CID 171208640
1-methoxy-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 22508169
N-ethyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 81018899
3-[[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]sulfamoyl]propyl hypofluorite
CID 146353420
(1R)-2,2,3,3,3-pentafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride
CID 171312484
methyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate
CID 171208633

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]benzene?
The IUPAC name of 1,3-dibromo-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]benzene (CID 59009787) is 1,3-dibromo-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]benzene.
What is the SMILES notation for 1,3-dibromo-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]benzene?
The canonical SMILES for 1,3-dibromo-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]benzene is CC(CCc1c(Br)cccc1Br)c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 1,3-dibromo-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]benzene?
The InChIKey is SZCNPOFMSKAPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2F4O/c1-11(8-9-14-15(19)6-3-7-16(14)20)12-4-2-5-13(10-12)25-18(23,24)17(21)22/h2-7,10-11,17H,8-9H2,1H3.
What are the key properties of 1,3-dibromo-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]benzene?
1,3-dibromo-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]benzene has a molecular weight of 484.13 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]benzene is sourced from PubChem (CID 59009787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).