1-[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]hex-5-yn-1-one

C14H10F6O2 — CID 10448900

IUPAC1-[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]hex-5-yn-1-one
SMILESC#CCCCC(=O)c1cc(C(F)(F)F)c(O)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F6O2/c1-2-3-4-5-11(21)8-6-9(13(15,16)17)12(22)10(7-8)14(18,19)20/h1,6-7,22H,3-5H2
InChIKeyOCEDNRZHBHDCTE-UHFFFAOYSA-N
MW324.22 g/mol
LogP4.42
Rot. Bonds4

About 1-[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]hex-5-yn-1-one

1-[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]hex-5-yn-1-one (PubChem CID 10448900) has the molecular formula C14H10F6O2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]hex-5-yn-1-one.

Molecular Properties

Compound Name1-[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]hex-5-yn-1-one
PubChem CID10448900
Molecular FormulaC14H10F6O2
Molecular Weight324.22 g/mol
Exact Mass324.06
IUPAC Name1-[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]hex-5-yn-1-one
SMILESC#CCCCC(=O)c1cc(C(F)(F)F)c(O)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F6O2/c1-2-3-4-5-11(21)8-6-9(13(15,16)17)12(22)10(7-8)14(18,19)20/h1,6-7,22H,3-5H2
InChIKeyOCEDNRZHBHDCTE-UHFFFAOYSA-N
XLogP4.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)hex-5-yn-1-one
CID 115798384
1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one
CID 114972846
1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904
1-(4-tert-butylphenyl)hex-5-yn-1-one
CID 115798436
1-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]butane-1,4-dione
CID 174243395
1-[4-(difluoromethoxy)phenyl]hex-5-yn-1-one
CID 115798397
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one
CID 153384885
1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114961945
methyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146008716
1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyicosan-1-one
CID 158795341
5-bromo-1-[4-chloro-3-(trifluoromethyl)phenyl]pentan-1-one
CID 146008489

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]hex-5-yn-1-one?
The IUPAC name of 1-[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]hex-5-yn-1-one (CID 10448900) is 1-[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]hex-5-yn-1-one.
What is the SMILES notation for 1-[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]hex-5-yn-1-one?
The canonical SMILES for 1-[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]hex-5-yn-1-one is C#CCCCC(=O)c1cc(C(F)(F)F)c(O)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]hex-5-yn-1-one?
The InChIKey is OCEDNRZHBHDCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6O2/c1-2-3-4-5-11(21)8-6-9(13(15,16)17)12(22)10(7-8)14(18,19)20/h1,6-7,22H,3-5H2.
What are the key properties of 1-[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]hex-5-yn-1-one?
1-[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]hex-5-yn-1-one has a molecular weight of 324.22 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]hex-5-yn-1-one is sourced from PubChem (CID 10448900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).