N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-(methylamino)pentanamide

C13H20F2N2O — CID 70892609

IUPACN-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-(methylamino)pentanamide
SMILESCNCCCCC(=O)NC1(C)C=C(F)C=C(F)C1
InChIInChI=1S/C13H20F2N2O/c1-13(8-10(14)7-11(15)9-13)17-12(18)5-3-4-6-16-2/h7-8,16H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyNWVLEIKAFLCLCW-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.36
Rot. Bonds6

About N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-(methylamino)pentanamide

N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-(methylamino)pentanamide (PubChem CID 70892609) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-(methylamino)pentanamide.

Molecular Properties

Compound NameN-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-(methylamino)pentanamide
PubChem CID70892609
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC NameN-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-(methylamino)pentanamide
SMILESCNCCCCC(=O)NC1(C)C=C(F)C=C(F)C1
InChIInChI=1S/C13H20F2N2O/c1-13(8-10(14)7-11(15)9-13)17-12(18)5-3-4-6-16-2/h7-8,16H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyNWVLEIKAFLCLCW-UHFFFAOYSA-N
XLogP2.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-(methylamino)pentanamide?
The IUPAC name of N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-(methylamino)pentanamide (CID 70892609) is N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-(methylamino)pentanamide.
What is the SMILES notation for N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-(methylamino)pentanamide?
The canonical SMILES for N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-(methylamino)pentanamide is CNCCCCC(=O)NC1(C)C=C(F)C=C(F)C1.
What is the InChIKey of N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-(methylamino)pentanamide?
The InChIKey is NWVLEIKAFLCLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O/c1-13(8-10(14)7-11(15)9-13)17-12(18)5-3-4-6-16-2/h7-8,16H,3-6,9H2,1-2H3,(H,17,18).
What are the key properties of N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-(methylamino)pentanamide?
N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-(methylamino)pentanamide has a molecular weight of 258.31 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-(methylamino)pentanamide is sourced from PubChem (CID 70892609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).