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

C12H13F3O2 — CID 117367345

IUPAC1-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]cyclopropan-1-ol
SMILESCOc1c(F)cc(C(C)(F)F)cc1C1(O)CC1
InChIInChI=1S/C12H13F3O2/c1-11(14,15)7-5-8(12(16)3-4-12)10(17-2)9(13)6-7/h5-6,16H,3-4H2,1-2H3
InChIKeyAKSKCIZDPJNYCH-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.93
Rot. Bonds3

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

1-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]cyclopropan-1-ol (PubChem CID 117367345) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]cyclopropan-1-ol
PubChem CID117367345
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name1-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]cyclopropan-1-ol
SMILESCOc1c(F)cc(C(C)(F)F)cc1C1(O)CC1
InChIInChI=1S/C12H13F3O2/c1-11(14,15)7-5-8(12(16)3-4-12)10(17-2)9(13)6-7/h5-6,16H,3-4H2,1-2H3
InChIKeyAKSKCIZDPJNYCH-UHFFFAOYSA-N
XLogP2.93
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-(1,1-difluoroethyl)-2,3-dimethoxyphenyl]cyclopropan-1-ol
CID 117398910
1-(5-tert-butyl-3-chloro-2-methoxyphenyl)cyclopropan-1-ol
CID 117390180
1-(5-fluoro-3,4-dimethoxy-2-methylphenyl)cyclopropan-1-ol
CID 117325333
[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]methanol
CID 84685355
1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]cyclopropan-1-ol
CID 117409738
2-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-2-methylpropan-1-ol
CID 117409979
4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]piperidine
CID 117435548
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
5-fluoro-2-(1-hydroxycyclopropyl)-4-methoxyphenol
CID 117287689
1-[2-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]cyclopropan-1-ol
CID 117389108
6-chloro-2-fluoro-4-(1-hydroxycyclopropyl)-3-methoxyphenol
CID 84795724

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]cyclopropan-1-ol?
The IUPAC name of 1-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]cyclopropan-1-ol (CID 117367345) is 1-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]cyclopropan-1-ol?
The canonical SMILES for 1-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]cyclopropan-1-ol is COc1c(F)cc(C(C)(F)F)cc1C1(O)CC1.
What is the InChIKey of 1-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]cyclopropan-1-ol?
The InChIKey is AKSKCIZDPJNYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-11(14,15)7-5-8(12(16)3-4-12)10(17-2)9(13)6-7/h5-6,16H,3-4H2,1-2H3.
What are the key properties of 1-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]cyclopropan-1-ol?
1-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]cyclopropan-1-ol has a molecular weight of 246.23 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]cyclopropan-1-ol is sourced from PubChem (CID 117367345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).