1-(3-bromo-2-pyridinyl)-2-(3,3-difluorocyclopentyl)ethanol

C12H14BrF2NO — CID 114224727

IUPAC1-(3-bromo-2-pyridinyl)-2-(3,3-difluorocyclopentyl)ethanol
SMILESOC(CC1CCC(F)(F)C1)c1ncccc1Br
InChIInChI=1S/C12H14BrF2NO/c13-9-2-1-5-16-11(9)10(17)6-8-3-4-12(14,15)7-8/h1-2,5,8,10,17H,3-4,6-7H2
InChIKeyYDQWFNHNRWSRTG-UHFFFAOYSA-N
MW306.15 g/mol
LogP3.70
Rot. Bonds3

About 1-(3-bromo-2-pyridinyl)-2-(3,3-difluorocyclopentyl)ethanol

1-(3-bromo-2-pyridinyl)-2-(3,3-difluorocyclopentyl)ethanol (PubChem CID 114224727) has the molecular formula C12H14BrF2NO and a molecular weight of 306.15 g/mol. Its IUPAC name is 1-(3-bromo-2-pyridinyl)-2-(3,3-difluorocyclopentyl)ethanol.

Molecular Properties

Compound Name1-(3-bromo-2-pyridinyl)-2-(3,3-difluorocyclopentyl)ethanol
PubChem CID114224727
Molecular FormulaC12H14BrF2NO
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name1-(3-bromo-2-pyridinyl)-2-(3,3-difluorocyclopentyl)ethanol
SMILESOC(CC1CCC(F)(F)C1)c1ncccc1Br
InChIInChI=1S/C12H14BrF2NO/c13-9-2-1-5-16-11(9)10(17)6-8-3-4-12(14,15)7-8/h1-2,5,8,10,17H,3-4,6-7H2
InChIKeyYDQWFNHNRWSRTG-UHFFFAOYSA-N
XLogP3.70
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-pyridinyl)-2-(3,3-difluorocyclopentyl)ethanol?
The IUPAC name of 1-(3-bromo-2-pyridinyl)-2-(3,3-difluorocyclopentyl)ethanol (CID 114224727) is 1-(3-bromo-2-pyridinyl)-2-(3,3-difluorocyclopentyl)ethanol.
What is the SMILES notation for 1-(3-bromo-2-pyridinyl)-2-(3,3-difluorocyclopentyl)ethanol?
The canonical SMILES for 1-(3-bromo-2-pyridinyl)-2-(3,3-difluorocyclopentyl)ethanol is OC(CC1CCC(F)(F)C1)c1ncccc1Br.
What is the InChIKey of 1-(3-bromo-2-pyridinyl)-2-(3,3-difluorocyclopentyl)ethanol?
The InChIKey is YDQWFNHNRWSRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO/c13-9-2-1-5-16-11(9)10(17)6-8-3-4-12(14,15)7-8/h1-2,5,8,10,17H,3-4,6-7H2.
What are the key properties of 1-(3-bromo-2-pyridinyl)-2-(3,3-difluorocyclopentyl)ethanol?
1-(3-bromo-2-pyridinyl)-2-(3,3-difluorocyclopentyl)ethanol has a molecular weight of 306.15 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-pyridinyl)-2-(3,3-difluorocyclopentyl)ethanol is sourced from PubChem (CID 114224727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).