2-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentan-3-one

C16H20ClF2NO — CID 59670607

IUPAC2-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentan-3-one
SMILESCC(C)C(=O)C(CN1CCC(F)(F)C1)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClF2NO/c1-11(2)15(21)14(12-3-5-13(17)6-4-12)9-20-8-7-16(18,19)10-20/h3-6,11,14H,7-10H2,1-2H3
InChIKeyIOXGZLBGAXPIOA-UHFFFAOYSA-N
MW315.79 g/mol
LogP3.99
Rot. Bonds5

About 2-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentan-3-one

2-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentan-3-one (PubChem CID 59670607) has the molecular formula C16H20ClF2NO and a molecular weight of 315.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentan-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentan-3-one
PubChem CID59670607
Molecular FormulaC16H20ClF2NO
Molecular Weight315.79 g/mol
Exact Mass315.12
IUPAC Name2-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentan-3-one
SMILESCC(C)C(=O)C(CN1CCC(F)(F)C1)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClF2NO/c1-11(2)15(21)14(12-3-5-13(17)6-4-12)9-20-8-7-16(18,19)10-20/h3-6,11,14H,7-10H2,1-2H3
InChIKeyIOXGZLBGAXPIOA-UHFFFAOYSA-N
XLogP3.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentan-3-one?
The IUPAC name of 2-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentan-3-one (CID 59670607) is 2-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentan-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentan-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentan-3-one is CC(C)C(=O)C(CN1CCC(F)(F)C1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentan-3-one?
The InChIKey is IOXGZLBGAXPIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF2NO/c1-11(2)15(21)14(12-3-5-13(17)6-4-12)9-20-8-7-16(18,19)10-20/h3-6,11,14H,7-10H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentan-3-one?
2-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentan-3-one has a molecular weight of 315.79 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentan-3-one is sourced from PubChem (CID 59670607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).