1-[3-(difluoromethoxy)-4-methoxyphenyl]hex-4-yn-1-ol

C14H16F2O3 — CID 104809372

IUPAC1-[3-(difluoromethoxy)-4-methoxyphenyl]hex-4-yn-1-ol
SMILESCC#CCCC(O)c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C14H16F2O3/c1-3-4-5-6-11(17)10-7-8-12(18-2)13(9-10)19-14(15)16/h7-9,11,14,17H,5-6H2,1-2H3
InChIKeyNEDRUPCZPWMNEC-UHFFFAOYSA-N
MW270.27 g/mol
LogP3.13
Rot. Bonds6

About 1-[3-(difluoromethoxy)-4-methoxyphenyl]hex-4-yn-1-ol

1-[3-(difluoromethoxy)-4-methoxyphenyl]hex-4-yn-1-ol (PubChem CID 104809372) has the molecular formula C14H16F2O3 and a molecular weight of 270.27 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-4-methoxyphenyl]hex-4-yn-1-ol.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-4-methoxyphenyl]hex-4-yn-1-ol
PubChem CID104809372
Molecular FormulaC14H16F2O3
Molecular Weight270.27 g/mol
Exact Mass270.11
IUPAC Name1-[3-(difluoromethoxy)-4-methoxyphenyl]hex-4-yn-1-ol
SMILESCC#CCCC(O)c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C14H16F2O3/c1-3-4-5-6-11(17)10-7-8-12(18-2)13(9-10)19-14(15)16/h7-9,11,14,17H,5-6H2,1-2H3
InChIKeyNEDRUPCZPWMNEC-UHFFFAOYSA-N
XLogP3.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(difluoromethoxy)-4-methoxyphenyl]-4,4,4-trifluorobutan-1-ol
CID 64564930
1-[3-(difluoromethoxy)-4-methoxyphenyl]-2-propan-2-yloxyethanol
CID 79567663
1-[3-(difluoromethoxy)-4-methoxyphenyl]-2,2-difluoroethanol
CID 80605336
1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
CID 118987415
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
(2S)-2-amino-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethanol
CID 66514880
(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol
CID 92978371
1-(3,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 61099857
1-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1-methylpyrazol-3-yl)ethanol
CID 82868688
2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)ethanol
CID 61055320
2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid
CID 62399237
(1S)-1-(3-methoxy-4-pent-3-ynoxyphenyl)ethanol
CID 104808249

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-4-methoxyphenyl]hex-4-yn-1-ol?
The IUPAC name of 1-[3-(difluoromethoxy)-4-methoxyphenyl]hex-4-yn-1-ol (CID 104809372) is 1-[3-(difluoromethoxy)-4-methoxyphenyl]hex-4-yn-1-ol.
What is the SMILES notation for 1-[3-(difluoromethoxy)-4-methoxyphenyl]hex-4-yn-1-ol?
The canonical SMILES for 1-[3-(difluoromethoxy)-4-methoxyphenyl]hex-4-yn-1-ol is CC#CCCC(O)c1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethoxy)-4-methoxyphenyl]hex-4-yn-1-ol?
The InChIKey is NEDRUPCZPWMNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O3/c1-3-4-5-6-11(17)10-7-8-12(18-2)13(9-10)19-14(15)16/h7-9,11,14,17H,5-6H2,1-2H3.
What are the key properties of 1-[3-(difluoromethoxy)-4-methoxyphenyl]hex-4-yn-1-ol?
1-[3-(difluoromethoxy)-4-methoxyphenyl]hex-4-yn-1-ol has a molecular weight of 270.27 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-4-methoxyphenyl]hex-4-yn-1-ol is sourced from PubChem (CID 104809372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).