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

C13H20ClFN2O — CID 174643511

IUPAC2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide;hydrochloride
SMILESC=C[C@@]1(NC(F)(CCC)C(N)=O)C=CC=CC1.Cl
InChIInChI=1S/C13H19FN2O.ClH/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);1H/t12-,13?;/m1./s1
InChIKeyQFPFFGIYOBXUSP-QPWPOBFOSA-N
MW274.77 g/mol
LogP2.39
Rot. Bonds6

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

2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide;hydrochloride (PubChem CID 174643511) has the molecular formula C13H20ClFN2O and a molecular weight of 274.77 g/mol. Its IUPAC name is 2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide;hydrochloride.

Molecular Properties

Compound Name2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide;hydrochloride
PubChem CID174643511
Molecular FormulaC13H20ClFN2O
Molecular Weight274.77 g/mol
Exact Mass274.12
IUPAC Name2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide;hydrochloride
SMILESC=C[C@@]1(NC(F)(CCC)C(N)=O)C=CC=CC1.Cl
InChIInChI=1S/C13H19FN2O.ClH/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);1H/t12-,13?;/m1./s1
InChIKeyQFPFFGIYOBXUSP-QPWPOBFOSA-N
XLogP2.39
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.39
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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Related Compounds

CID 174643512
CID 174643512

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide;hydrochloride?
The IUPAC name of 2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide;hydrochloride (CID 174643511) is 2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide;hydrochloride.
What is the SMILES notation for 2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide;hydrochloride?
The canonical SMILES for 2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide;hydrochloride is C=C[C@@]1(NC(F)(CCC)C(N)=O)C=CC=CC1.Cl.
What is the InChIKey of 2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide;hydrochloride?
The InChIKey is QFPFFGIYOBXUSP-QPWPOBFOSA-N. The full InChI is InChI=1S/C13H19FN2O.ClH/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);1H/t12-,13?;/m1./s1.
What are the key properties of 2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide;hydrochloride?
2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide;hydrochloride has a molecular weight of 274.77 g/mol, XLogP of 2.39, 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;hydrochloride is sourced from PubChem (CID 174643511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).