1-[2-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]pyrrolidin-2-one

C17H17ClFNO — CID 173094843

IUPAC1-[2-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1=C(Cc2ccc(Cl)cc2)CCC=C1F
InChIInChI=1S/C17H17ClFNO/c18-14-8-6-12(7-9-14)11-13-3-1-4-15(19)17(13)20-10-2-5-16(20)21/h4,6-9H,1-3,5,10-11H2
InChIKeyBRJFTXKZQKPJRO-UHFFFAOYSA-N
MW305.78 g/mol
LogP4.41
Rot. Bonds3

About 1-[2-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]pyrrolidin-2-one

1-[2-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]pyrrolidin-2-one (PubChem CID 173094843) has the molecular formula C17H17ClFNO and a molecular weight of 305.78 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]pyrrolidin-2-one
PubChem CID173094843
Molecular FormulaC17H17ClFNO
Molecular Weight305.78 g/mol
Exact Mass305.10
IUPAC Name1-[2-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1=C(Cc2ccc(Cl)cc2)CCC=C1F
InChIInChI=1S/C17H17ClFNO/c18-14-8-6-12(7-9-14)11-13-3-1-4-15(19)17(13)20-10-2-5-16(20)21/h4,6-9H,1-3,5,10-11H2
InChIKeyBRJFTXKZQKPJRO-UHFFFAOYSA-N
XLogP4.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]pyrrolidin-2-one (CID 173094843) is 1-[2-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]pyrrolidin-2-one is O=C1CCCN1C1=C(Cc2ccc(Cl)cc2)CCC=C1F.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]pyrrolidin-2-one?
The InChIKey is BRJFTXKZQKPJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO/c18-14-8-6-12(7-9-14)11-13-3-1-4-15(19)17(13)20-10-2-5-16(20)21/h4,6-9H,1-3,5,10-11H2.
What are the key properties of 1-[2-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]pyrrolidin-2-one?
1-[2-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]pyrrolidin-2-one has a molecular weight of 305.78 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 173094843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).