[1-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidin-3-yl]methanol

C13H17ClFNO — CID 117017752

IUPAC[1-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidin-3-yl]methanol
SMILESCC1(C)C(CO)CCN1c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO/c1-13(2)9(8-17)5-6-16(13)10-3-4-12(15)11(14)7-10/h3-4,7,9,17H,5-6,8H2,1-2H3
InChIKeyZCHLDODTUPMHSB-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.08
Rot. Bonds2

About [1-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidin-3-yl]methanol

[1-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidin-3-yl]methanol (PubChem CID 117017752) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is [1-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidin-3-yl]methanol
PubChem CID117017752
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name[1-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidin-3-yl]methanol
SMILESCC1(C)C(CO)CCN1c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO/c1-13(2)9(8-17)5-6-16(13)10-3-4-12(15)11(14)7-10/h3-4,7,9,17H,5-6,8H2,1-2H3
InChIKeyZCHLDODTUPMHSB-UHFFFAOYSA-N
XLogP3.08
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidin-3-yl]methanol?
The IUPAC name of [1-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidin-3-yl]methanol (CID 117017752) is [1-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidin-3-yl]methanol?
The canonical SMILES for [1-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidin-3-yl]methanol is CC1(C)C(CO)CCN1c1ccc(F)c(Cl)c1.
What is the InChIKey of [1-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidin-3-yl]methanol?
The InChIKey is ZCHLDODTUPMHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-13(2)9(8-17)5-6-16(13)10-3-4-12(15)11(14)7-10/h3-4,7,9,17H,5-6,8H2,1-2H3.
What are the key properties of [1-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidin-3-yl]methanol?
[1-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidin-3-yl]methanol has a molecular weight of 257.74 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 117017752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).