2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol

C13H18F2O3 — CID 117404583

IUPAC2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol
SMILESCOc1cc(C(C)(C)O)cc(C(C)(F)F)c1OC
InChIInChI=1S/C13H18F2O3/c1-12(2,16)8-6-9(13(3,14)15)11(18-5)10(7-8)17-4/h6-7,16H,1-5H3
InChIKeyMOPGAGJCQPLKDN-UHFFFAOYSA-N
MW260.28 g/mol
LogP3.04
Rot. Bonds4

About 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol

2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol (PubChem CID 117404583) has the molecular formula C13H18F2O3 and a molecular weight of 260.28 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol
PubChem CID117404583
Molecular FormulaC13H18F2O3
Molecular Weight260.28 g/mol
Exact Mass260.12
IUPAC Name2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol
SMILESCOc1cc(C(C)(C)O)cc(C(C)(F)F)c1OC
InChIInChI=1S/C13H18F2O3/c1-12(2,16)8-6-9(13(3,14)15)11(18-5)10(7-8)17-4/h6-7,16H,1-5H3
InChIKeyMOPGAGJCQPLKDN-UHFFFAOYSA-N
XLogP3.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethoxy-5-methylphenyl)propan-2-ol
CID 117300512
5-(2-hydroxypropan-2-yl)-2,3-dimethoxybenzoic acid
CID 117352931
2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol
CID 116987734
1-bromo-1-(3,4,5-trimethoxyphenyl)ethanol
CID 175796351
ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate
CID 117486921
2,2,4,4-tetramethyl-3-(3,4,5-trimethoxyphenyl)pentan-3-ol
CID 23270185
2-[5-(difluoromethyl)-2,3-dimethoxyphenyl]propan-2-ol
CID 84705649
2-(2,3,5,6-tetramethoxyphenyl)propan-2-ol
CID 165348100
2-amino-1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]ethanol
CID 117406771
4-(2-hydroxypropan-2-yl)-2-methoxy-6-methylphenol
CID 117286306
2-(4-methoxy-1-methylindol-6-yl)propan-2-ol
CID 117312750
2-(3-chloro-2-fluoro-4,5-dimethoxyphenyl)propan-2-ol
CID 84706691

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol?
The IUPAC name of 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol (CID 117404583) is 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol.
What is the SMILES notation for 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol?
The canonical SMILES for 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol is COc1cc(C(C)(C)O)cc(C(C)(F)F)c1OC.
What is the InChIKey of 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol?
The InChIKey is MOPGAGJCQPLKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O3/c1-12(2,16)8-6-9(13(3,14)15)11(18-5)10(7-8)17-4/h6-7,16H,1-5H3.
What are the key properties of 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol?
2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol has a molecular weight of 260.28 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol is sourced from PubChem (CID 117404583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).