2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide

C13H19FN2O — CID 174643512

IUPAC2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide
SMILESC=C[C@@]1(NC(F)(CCC)C(N)=O)C=CC=CC1
InChIInChI=1S/C13H19FN2O/c1-3-8-13(14,11(15)17)16-12(4-2)9-6-5-7-10-12/h4-7,9,16H,2-3,8,10H2,1H3,(H2,15,17)/t12-,13?/m1/s1
InChIKeyFYSZGBZGYDZHHR-PZORYLMUSA-N
MW238.31 g/mol
LogP1.97
Rot. Bonds6

About 2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide

2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide (PubChem CID 174643512) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide.

Molecular Properties

Compound Name2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide
PubChem CID174643512
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide
SMILESC=C[C@@]1(NC(F)(CCC)C(N)=O)C=CC=CC1
InChIInChI=1S/C13H19FN2O/c1-3-8-13(14,11(15)17)16-12(4-2)9-6-5-7-10-12/h4-7,9,16H,2-3,8,10H2,1H3,(H2,15,17)/t12-,13?/m1/s1
InChIKeyFYSZGBZGYDZHHR-PZORYLMUSA-N
XLogP1.97
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide?
The IUPAC name of 2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide (CID 174643512) is 2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide.
What is the SMILES notation for 2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide?
The canonical SMILES for 2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide is C=C[C@@]1(NC(F)(CCC)C(N)=O)C=CC=CC1.
What is the InChIKey of 2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide?
The InChIKey is FYSZGBZGYDZHHR-PZORYLMUSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-3-8-13(14,11(15)17)16-12(4-2)9-6-5-7-10-12/h4-7,9,16H,2-3,8,10H2,1H3,(H2,15,17)/t12-,13?/m1/s1.
What are the key properties of 2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide?
2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide has a molecular weight of 238.31 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide is sourced from PubChem (CID 174643512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).