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

C35H31Br4F8NO2 — CID 91244981

IUPAC3-(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
SMILESCC(CCc1c(Br)cccc1Br)c1ccccc1OC(F)(F)C(F)F.NC(CCc1c(Br)cccc1Br)c1ccccc1OC(F)(F)C(F)F
InChIInChI=1S/C18H16Br2F4O.C17H15Br2F4NO/c1-11(9-10-13-14(19)6-4-7-15(13)20)12-5-2-3-8-16(12)25-18(23,24)17(21)22;18-12-5-3-6-13(19)10(12)8-9-14(24)11-4-1-2-7-15(11)25-17(22,23)16(20)21/h2-8,11,17H,9-10H2,1H3;1-7,14,16H,8-9,24H2
InChIKeyOVFCDKGXUTZAPA-UHFFFAOYSA-N
MW969.24 g/mol
LogP13.27
Rot. Bonds14

About 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

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 (PubChem CID 91244981) has the molecular formula C35H31Br4F8NO2 and a molecular weight of 969.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID91244981
Molecular FormulaC35H31Br4F8NO2
Molecular Weight969.24 g/mol
Exact Mass964.90
IUPAC Name3-(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
SMILESCC(CCc1c(Br)cccc1Br)c1ccccc1OC(F)(F)C(F)F.NC(CCc1c(Br)cccc1Br)c1ccccc1OC(F)(F)C(F)F
InChIInChI=1S/C18H16Br2F4O.C17H15Br2F4NO/c1-11(9-10-13-14(19)6-4-7-15(13)20)12-5-2-3-8-16(12)25-18(23,24)17(21)22;18-12-5-3-6-13(19)10(12)8-9-14(24)11-4-1-2-7-15(11)25-17(22,23)16(20)21/h2-8,11,17H,9-10H2,1H3;1-7,14,16H,8-9,24H2
InChIKeyOVFCDKGXUTZAPA-UHFFFAOYSA-N
XLogP13.27
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.24
LogP ≤ 513.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCc1c(Br)cccc1Br)c1ccccc1OC(F)(F)C(F)F.NC(CCc1c(Br)cccc1Br)c1ccccc1OC(F)(F)C(F)F.
What is the InChIKey of 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?
The InChIKey is OVFCDKGXUTZAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2F4O.C17H15Br2F4NO/c1-11(9-10-13-14(19)6-4-7-15(13)20)12-5-2-3-8-16(12)25-18(23,24)17(21)22;18-12-5-3-6-13(19)10(12)8-9-14(24)11-4-1-2-7-15(11)25-17(22,23)16(20)21/h2-8,11,17H,9-10H2,1H3;1-7,14,16H,8-9,24H2.
What are the key properties of 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?
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 has a molecular weight of 969.24 g/mol, XLogP of 13.27, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91244981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).