1-(4-bromophenyl)-2,2-difluoroethanone;2-(4-bromophenyl)-1,1,3,3-tetrafluorobutan-2-ol

C18H14Br2F6O2 — CID 164959034

IUPAC1-(4-bromophenyl)-2,2-difluoroethanone;2-(4-bromophenyl)-1,1,3,3-tetrafluorobutan-2-ol
SMILESCC(F)(F)C(O)(c1ccc(Br)cc1)C(F)F.O=C(c1ccc(Br)cc1)C(F)F
InChIInChI=1S/C10H9BrF4O.C8H5BrF2O/c1-9(14,15)10(16,8(12)13)6-2-4-7(11)5-3-6;9-6-3-1-5(2-4-6)7(12)8(10)11/h2-5,8,16H,1H3;1-4,8H
InChIKeyBOLOCZYZUUXPBX-UHFFFAOYSA-N
MW536.10 g/mol
LogP6.45
Rot. Bonds5

About 1-(4-bromophenyl)-2,2-difluoroethanone;2-(4-bromophenyl)-1,1,3,3-tetrafluorobutan-2-ol

1-(4-bromophenyl)-2,2-difluoroethanone;2-(4-bromophenyl)-1,1,3,3-tetrafluorobutan-2-ol (PubChem CID 164959034) has the molecular formula C18H14Br2F6O2 and a molecular weight of 536.10 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2,2-difluoroethanone;2-(4-bromophenyl)-1,1,3,3-tetrafluorobutan-2-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)-2,2-difluoroethanone;2-(4-bromophenyl)-1,1,3,3-tetrafluorobutan-2-ol
PubChem CID164959034
Molecular FormulaC18H14Br2F6O2
Molecular Weight536.10 g/mol
Exact Mass533.93
IUPAC Name1-(4-bromophenyl)-2,2-difluoroethanone;2-(4-bromophenyl)-1,1,3,3-tetrafluorobutan-2-ol
SMILESCC(F)(F)C(O)(c1ccc(Br)cc1)C(F)F.O=C(c1ccc(Br)cc1)C(F)F
InChIInChI=1S/C10H9BrF4O.C8H5BrF2O/c1-9(14,15)10(16,8(12)13)6-2-4-7(11)5-3-6;9-6-3-1-5(2-4-6)7(12)8(10)11/h2-5,8,16H,1H3;1-4,8H
InChIKeyBOLOCZYZUUXPBX-UHFFFAOYSA-N
XLogP6.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.10
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2,2-difluoroethanone;2-(4-bromophenyl)-1,1,3,3-tetrafluorobutan-2-ol?
The IUPAC name of 1-(4-bromophenyl)-2,2-difluoroethanone;2-(4-bromophenyl)-1,1,3,3-tetrafluorobutan-2-ol (CID 164959034) is 1-(4-bromophenyl)-2,2-difluoroethanone;2-(4-bromophenyl)-1,1,3,3-tetrafluorobutan-2-ol.
What is the SMILES notation for 1-(4-bromophenyl)-2,2-difluoroethanone;2-(4-bromophenyl)-1,1,3,3-tetrafluorobutan-2-ol?
The canonical SMILES for 1-(4-bromophenyl)-2,2-difluoroethanone;2-(4-bromophenyl)-1,1,3,3-tetrafluorobutan-2-ol is CC(F)(F)C(O)(c1ccc(Br)cc1)C(F)F.O=C(c1ccc(Br)cc1)C(F)F.
What is the InChIKey of 1-(4-bromophenyl)-2,2-difluoroethanone;2-(4-bromophenyl)-1,1,3,3-tetrafluorobutan-2-ol?
The InChIKey is BOLOCZYZUUXPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF4O.C8H5BrF2O/c1-9(14,15)10(16,8(12)13)6-2-4-7(11)5-3-6;9-6-3-1-5(2-4-6)7(12)8(10)11/h2-5,8,16H,1H3;1-4,8H.
What are the key properties of 1-(4-bromophenyl)-2,2-difluoroethanone;2-(4-bromophenyl)-1,1,3,3-tetrafluorobutan-2-ol?
1-(4-bromophenyl)-2,2-difluoroethanone;2-(4-bromophenyl)-1,1,3,3-tetrafluorobutan-2-ol has a molecular weight of 536.10 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2,2-difluoroethanone;2-(4-bromophenyl)-1,1,3,3-tetrafluorobutan-2-ol is sourced from PubChem (CID 164959034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).