N-[(6-fluoro-5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidine-2-carboxamide

C13H19FN2O — CID 144912267

IUPACN-[(6-fluoro-5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC1=C(F)C(CNC(=O)C2CCCN2)=CCC1
InChIInChI=1S/C13H19FN2O/c1-9-4-2-5-10(12(9)14)8-16-13(17)11-6-3-7-15-11/h5,11,15H,2-4,6-8H2,1H3,(H,16,17)
InChIKeyXKDNDJYNCCMWQH-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.82
Rot. Bonds3

About N-[(6-fluoro-5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidine-2-carboxamide

N-[(6-fluoro-5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 144912267) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is N-[(6-fluoro-5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(6-fluoro-5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID144912267
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC NameN-[(6-fluoro-5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC1=C(F)C(CNC(=O)C2CCCN2)=CCC1
InChIInChI=1S/C13H19FN2O/c1-9-4-2-5-10(12(9)14)8-16-13(17)11-6-3-7-15-11/h5,11,15H,2-4,6-8H2,1H3,(H,16,17)
InChIKeyXKDNDJYNCCMWQH-UHFFFAOYSA-N
XLogP1.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(6-fluoro-5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidine-2-carboxamide (CID 144912267) is N-[(6-fluoro-5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(6-fluoro-5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(6-fluoro-5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidine-2-carboxamide is CC1=C(F)C(CNC(=O)C2CCCN2)=CCC1.
What is the InChIKey of N-[(6-fluoro-5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is XKDNDJYNCCMWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-9-4-2-5-10(12(9)14)8-16-13(17)11-6-3-7-15-11/h5,11,15H,2-4,6-8H2,1H3,(H,16,17).
What are the key properties of N-[(6-fluoro-5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidine-2-carboxamide?
N-[(6-fluoro-5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 238.31 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 144912267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).