2,2-difluoro-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol

C13H16F2O4 — CID 134861831

IUPAC2,2-difluoro-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol
SMILESC=CC(F)(F)C(O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C13H16F2O4/c1-5-13(14,15)12(16)8-6-9(17-2)11(19-4)10(7-8)18-3/h5-7,12,16H,1H2,2-4H3
InChIKeySPEXXHCUNHKLAL-UHFFFAOYSA-N
MW274.26 g/mol
LogP2.57
Rot. Bonds6

About 2,2-difluoro-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol

2,2-difluoro-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol (PubChem CID 134861831) has the molecular formula C13H16F2O4 and a molecular weight of 274.26 g/mol. Its IUPAC name is 2,2-difluoro-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol.

Molecular Properties

Compound Name2,2-difluoro-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol
PubChem CID134861831
Molecular FormulaC13H16F2O4
Molecular Weight274.26 g/mol
Exact Mass274.10
IUPAC Name2,2-difluoro-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol
SMILESC=CC(F)(F)C(O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C13H16F2O4/c1-5-13(14,15)12(16)8-6-9(17-2)11(19-4)10(7-8)18-3/h5-7,12,16H,1H2,2-4H3
InChIKeySPEXXHCUNHKLAL-UHFFFAOYSA-N
XLogP2.57
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
(1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 66512237
N-[2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-en-1-amine
CID 25146159
1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol
CID 61380155
(1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine
CID 171219154
N-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-amine
CID 105001000
(3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171246127
2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol
CID 116830062
2-methoxy-1-(3,4,5-trimethoxyphenyl)ethanol
CID 79566976
3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol
CID 115816807
(1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol
CID 171160835
[4,4,4-trifluoro-1-(3,4,5-trimethoxyphenyl)butyl]hydrazine
CID 105313821

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol?
The IUPAC name of 2,2-difluoro-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol (CID 134861831) is 2,2-difluoro-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol.
What is the SMILES notation for 2,2-difluoro-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol?
The canonical SMILES for 2,2-difluoro-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol is C=CC(F)(F)C(O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2,2-difluoro-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol?
The InChIKey is SPEXXHCUNHKLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O4/c1-5-13(14,15)12(16)8-6-9(17-2)11(19-4)10(7-8)18-3/h5-7,12,16H,1H2,2-4H3.
What are the key properties of 2,2-difluoro-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol?
2,2-difluoro-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol has a molecular weight of 274.26 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol is sourced from PubChem (CID 134861831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).