2,2-difluoro-1-(1,2,5-trimethylpyrrol-3-yl)ethanol

C9H13F2NO — CID 171338289

IUPAC2,2-difluoro-1-(1,2,5-trimethylpyrrol-3-yl)ethanol
SMILESCc1cc(C(O)C(F)F)c(C)n1C
InChIInChI=1S/C9H13F2NO/c1-5-4-7(6(2)12(5)3)8(13)9(10)11/h4,8-9,13H,1-3H3
InChIKeyUVPQAZWZUNNFAH-UHFFFAOYSA-N
MW189.20 g/mol
LogP1.94
Rot. Bonds2

About 2,2-difluoro-1-(1,2,5-trimethylpyrrol-3-yl)ethanol

2,2-difluoro-1-(1,2,5-trimethylpyrrol-3-yl)ethanol (PubChem CID 171338289) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is 2,2-difluoro-1-(1,2,5-trimethylpyrrol-3-yl)ethanol.

Molecular Properties

Compound Name2,2-difluoro-1-(1,2,5-trimethylpyrrol-3-yl)ethanol
PubChem CID171338289
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name2,2-difluoro-1-(1,2,5-trimethylpyrrol-3-yl)ethanol
SMILESCc1cc(C(O)C(F)F)c(C)n1C
InChIInChI=1S/C9H13F2NO/c1-5-4-7(6(2)12(5)3)8(13)9(10)11/h4,8-9,13H,1-3H3
InChIKeyUVPQAZWZUNNFAH-UHFFFAOYSA-N
XLogP1.94
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(1,2,5-trimethylpyrrol-3-yl)ethanol?
The IUPAC name of 2,2-difluoro-1-(1,2,5-trimethylpyrrol-3-yl)ethanol (CID 171338289) is 2,2-difluoro-1-(1,2,5-trimethylpyrrol-3-yl)ethanol.
What is the SMILES notation for 2,2-difluoro-1-(1,2,5-trimethylpyrrol-3-yl)ethanol?
The canonical SMILES for 2,2-difluoro-1-(1,2,5-trimethylpyrrol-3-yl)ethanol is Cc1cc(C(O)C(F)F)c(C)n1C.
What is the InChIKey of 2,2-difluoro-1-(1,2,5-trimethylpyrrol-3-yl)ethanol?
The InChIKey is UVPQAZWZUNNFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-5-4-7(6(2)12(5)3)8(13)9(10)11/h4,8-9,13H,1-3H3.
What are the key properties of 2,2-difluoro-1-(1,2,5-trimethylpyrrol-3-yl)ethanol?
2,2-difluoro-1-(1,2,5-trimethylpyrrol-3-yl)ethanol has a molecular weight of 189.20 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(1,2,5-trimethylpyrrol-3-yl)ethanol is sourced from PubChem (CID 171338289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).