1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione

C20H16F6O4 — CID 10502949

IUPAC1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
SMILESO=C(CCCCC(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H16F6O4/c21-19(22,23)29-15-9-5-13(6-10-15)17(27)3-1-2-4-18(28)14-7-11-16(12-8-14)30-20(24,25)26/h5-12H,1-4H2
InChIKeyWNNKHMUFTLVEAG-UHFFFAOYSA-N
MW434.33 g/mol
LogP6.11
Rot. Bonds9

About 1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione

1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione (PubChem CID 10502949) has the molecular formula C20H16F6O4 and a molecular weight of 434.33 g/mol. Its IUPAC name is 1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione.

Molecular Properties

Compound Name1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
PubChem CID10502949
Molecular FormulaC20H16F6O4
Molecular Weight434.33 g/mol
Exact Mass434.10
IUPAC Name1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
SMILESO=C(CCCCC(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H16F6O4/c21-19(22,23)29-15-9-5-13(6-10-15)17(27)3-1-2-4-18(28)14-7-11-16(12-8-14)30-20(24,25)26/h5-12H,1-4H2
InChIKeyWNNKHMUFTLVEAG-UHFFFAOYSA-N
XLogP6.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(trifluoromethoxy)phenyl]nonan-1-one
CID 114966864
4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one
CID 114965085
4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one
CID 132539511
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
CID 175394563
CID 175394563
2,2-difluoro-2-(4-nonanoylphenoxy)acetate
CID 168826236
CID 59303798
CID 59303798
phosphanyl-[4-(trifluoromethoxy)phenyl]methanone
CID 170761962
7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one
CID 24726789
3-methylidene-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
CID 115781206
5-[4-(trifluoromethoxy)phenyl]hex-5-enoic acid
CID 135073601
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009

Frequently Asked Questions

What is the IUPAC name of 1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione?
The IUPAC name of 1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione (CID 10502949) is 1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione.
What is the SMILES notation for 1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione?
The canonical SMILES for 1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione is O=C(CCCCC(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione?
The InChIKey is WNNKHMUFTLVEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6O4/c21-19(22,23)29-15-9-5-13(6-10-15)17(27)3-1-2-4-18(28)14-7-11-16(12-8-14)30-20(24,25)26/h5-12H,1-4H2.
What are the key properties of 1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione?
1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione has a molecular weight of 434.33 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione is sourced from PubChem (CID 10502949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).