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

C13H16F2O3 — CID 117398910

IUPAC1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]cyclopropan-1-ol
SMILESCOc1cc(C(C)(F)F)cc(C2(O)CC2)c1OC
InChIInChI=1S/C13H16F2O3/c1-12(14,15)8-6-9(13(16)4-5-13)11(18-3)10(7-8)17-2/h6-7,16H,4-5H2,1-3H3
InChIKeyIPUGOPVXLNTWOX-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.80
Rot. Bonds4

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

1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]cyclopropan-1-ol (PubChem CID 117398910) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]cyclopropan-1-ol
PubChem CID117398910
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]cyclopropan-1-ol
SMILESCOc1cc(C(C)(F)F)cc(C2(O)CC2)c1OC
InChIInChI=1S/C13H16F2O3/c1-12(14,15)8-6-9(13(16)4-5-13)11(18-3)10(7-8)17-2/h6-7,16H,4-5H2,1-3H3
InChIKeyIPUGOPVXLNTWOX-UHFFFAOYSA-N
XLogP2.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]cyclopropan-1-ol
CID 117367345
1-(5-tert-butyl-3-chloro-2-methoxyphenyl)cyclopropan-1-ol
CID 117390180
1-[2-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]cyclopropan-1-ol
CID 117389108
2-[1-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]cyclopropyl]acetic acid
CID 117477593
[1-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]cyclopentyl]methanamine
CID 117476110
2-(1-hydroxycyclopropyl)-3-methoxy-5-(trifluoromethyl)phenol
CID 84803554
1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]cyclopropan-1-ol
CID 117409738
1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol
CID 117357117
1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropan-1-ol
CID 117393678
2-amino-1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]ethanol
CID 117406771
5-fluoro-2-(1-hydroxycyclopropyl)-4-methoxyphenol
CID 117287689
1-(5-fluoro-3,4-dimethoxy-2-methylphenyl)cyclopropan-1-ol
CID 117325333

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]cyclopropan-1-ol?
The IUPAC name of 1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]cyclopropan-1-ol (CID 117398910) is 1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]cyclopropan-1-ol?
The canonical SMILES for 1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]cyclopropan-1-ol is COc1cc(C(C)(F)F)cc(C2(O)CC2)c1OC.
What is the InChIKey of 1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]cyclopropan-1-ol?
The InChIKey is IPUGOPVXLNTWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-12(14,15)8-6-9(13(16)4-5-13)11(18-3)10(7-8)17-2/h6-7,16H,4-5H2,1-3H3.
What are the key properties of 1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]cyclopropan-1-ol?
1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]cyclopropan-1-ol has a molecular weight of 258.26 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]cyclopropan-1-ol is sourced from PubChem (CID 117398910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).