1-[4-(difluoromethoxy)phenyl]hex-5-yn-1-one

C13H12F2O2 — CID 115798397

IUPAC1-[4-(difluoromethoxy)phenyl]hex-5-yn-1-one
SMILESC#CCCCC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H12F2O2/c1-2-3-4-5-12(16)10-6-8-11(9-7-10)17-13(14)15/h1,6-9,13H,3-5H2
InChIKeyOJRLVIDHPTWFIU-UHFFFAOYSA-N
MW238.23 g/mol
LogP3.27
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]hex-5-yn-1-one

1-[4-(difluoromethoxy)phenyl]hex-5-yn-1-one (PubChem CID 115798397) has the molecular formula C13H12F2O2 and a molecular weight of 238.23 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]hex-5-yn-1-one.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]hex-5-yn-1-one
PubChem CID115798397
Molecular FormulaC13H12F2O2
Molecular Weight238.23 g/mol
Exact Mass238.08
IUPAC Name1-[4-(difluoromethoxy)phenyl]hex-5-yn-1-one
SMILESC#CCCCC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H12F2O2/c1-2-3-4-5-12(16)10-6-8-11(9-7-10)17-13(14)15/h1,6-9,13H,3-5H2
InChIKeyOJRLVIDHPTWFIU-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 53.27
H-Bond Donors ≤ 50
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-(4-tert-butylphenyl)hex-5-yn-1-one
CID 115798436
(4-undec-10-ynoylphenyl) sulfite
CID 57316746
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] cyclopropanecarboxylate
CID 2356812
2-[4-(difluoromethoxy)phenyl]-1-phenylethanone
CID 86101125
methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate
CID 17024669
4-[2-[4-(difluoromethoxy)phenyl]-2-oxoethoxy]benzamide
CID 7931593
4-(4-bromophenyl)-N-[4-(difluoromethoxy)phenyl]-4-oxobutanamide
CID 26800921
4-(difluoromethoxy)-N-hex-5-yn-3-ylbenzamide
CID 113241242
4-hydroxy-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 98014339
1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 2170743
1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione
CID 18175410
1-[3-(difluoromethoxy)phenyl]hex-5-yn-1-ol
CID 115831710

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]hex-5-yn-1-one?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]hex-5-yn-1-one (CID 115798397) is 1-[4-(difluoromethoxy)phenyl]hex-5-yn-1-one.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]hex-5-yn-1-one?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]hex-5-yn-1-one is C#CCCCC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]hex-5-yn-1-one?
The InChIKey is OJRLVIDHPTWFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O2/c1-2-3-4-5-12(16)10-6-8-11(9-7-10)17-13(14)15/h1,6-9,13H,3-5H2.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]hex-5-yn-1-one?
1-[4-(difluoromethoxy)phenyl]hex-5-yn-1-one has a molecular weight of 238.23 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]hex-5-yn-1-one is sourced from PubChem (CID 115798397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).