2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one

C17H21ClFNO — CID 103046624

IUPAC2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCCC1C1CCCN1Cc1cc(Cl)ccc1F
InChIInChI=1S/C17H21ClFNO/c18-13-7-8-15(19)12(10-13)11-20-9-3-5-16(20)14-4-1-2-6-17(14)21/h7-8,10,14,16H,1-6,9,11H2
InChIKeyIEOMPPNDTDBVDR-UHFFFAOYSA-N
MW309.81 g/mol
LogP4.20
Rot. Bonds3

About 2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one

2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one (PubChem CID 103046624) has the molecular formula C17H21ClFNO and a molecular weight of 309.81 g/mol. Its IUPAC name is 2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one
PubChem CID103046624
Molecular FormulaC17H21ClFNO
Molecular Weight309.81 g/mol
Exact Mass309.13
IUPAC Name2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCCC1C1CCCN1Cc1cc(Cl)ccc1F
InChIInChI=1S/C17H21ClFNO/c18-13-7-8-15(19)12(10-13)11-20-9-3-5-16(20)14-4-1-2-6-17(14)21/h7-8,10,14,16H,1-6,9,11H2
InChIKeyIEOMPPNDTDBVDR-UHFFFAOYSA-N
XLogP4.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.81
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one?
The IUPAC name of 2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one (CID 103046624) is 2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one?
The canonical SMILES for 2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one is O=C1CCCCC1C1CCCN1Cc1cc(Cl)ccc1F.
What is the InChIKey of 2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one?
The InChIKey is IEOMPPNDTDBVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO/c18-13-7-8-15(19)12(10-13)11-20-9-3-5-16(20)14-4-1-2-6-17(14)21/h7-8,10,14,16H,1-6,9,11H2.
What are the key properties of 2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one?
2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one has a molecular weight of 309.81 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 103046624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).