N-[(E)-but-2-enyl]-6,6-difluorospiro[2.5]octane-2-carboxamide

C13H19F2NO — CID 178011082

IUPACN-[(E)-but-2-enyl]-6,6-difluorospiro[2.5]octane-2-carboxamide
SMILESC/C=C/CNC(=O)C1CC12CCC(F)(F)CC2
InChIInChI=1S/C13H19F2NO/c1-2-3-8-16-11(17)10-9-12(10)4-6-13(14,15)7-5-12/h2-3,10H,4-9H2,1H3,(H,16,17)/b3-2+
InChIKeyTXWZZIORMFOJPC-NSCUHMNNSA-N
MW243.30 g/mol
LogP2.89
Rot. Bonds3

About N-[(E)-but-2-enyl]-6,6-difluorospiro[2.5]octane-2-carboxamide

N-[(E)-but-2-enyl]-6,6-difluorospiro[2.5]octane-2-carboxamide (PubChem CID 178011082) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-6,6-difluorospiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-6,6-difluorospiro[2.5]octane-2-carboxamide
PubChem CID178011082
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC NameN-[(E)-but-2-enyl]-6,6-difluorospiro[2.5]octane-2-carboxamide
SMILESC/C=C/CNC(=O)C1CC12CCC(F)(F)CC2
InChIInChI=1S/C13H19F2NO/c1-2-3-8-16-11(17)10-9-12(10)4-6-13(14,15)7-5-12/h2-3,10H,4-9H2,1H3,(H,16,17)/b3-2+
InChIKeyTXWZZIORMFOJPC-NSCUHMNNSA-N
XLogP2.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2,2-difluorospiro[2.5]octane-6-carboxamide
CID 156872223
N-[(E)-4,4,4-trifluorobut-2-enyl]cyclohexanecarboxamide
CID 169226618
N-[(Z)-4,4,4-trifluorobut-2-enyl]cyclohexanecarboxamide
CID 169226634
N-(1,4,4-trifluorobut-2-enyl)cyclohexanecarboxamide
CID 175473621
N-[(E)-but-2-enyl]-3,3-difluorobicyclo[3.1.0]hexane-6-carboxamide
CID 178011158
N-[(E)-but-2-enyl]-2,2-difluorospiro[2.2]pentane-1-carboxamide
CID 178011639
N-prop-2-enyl-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81932567
4,4-difluoro-N-prop-2-enylcyclohexane-1-carboxamide
CID 81932603
N-[(E)-4-aminobut-2-enyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104461728
N-[(E)-4-aminobut-2-enyl]-4,4-difluorocyclohexane-1-carboxamide
CID 104461730
N-[(E)-4-aminobut-2-enyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104461782
N-[(E)-4-aminobut-2-enyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622521

Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]-6,6-difluorospiro[2.5]octane-2-carboxamide?
The IUPAC name of N-[(E)-but-2-enyl]-6,6-difluorospiro[2.5]octane-2-carboxamide (CID 178011082) is N-[(E)-but-2-enyl]-6,6-difluorospiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-[(E)-but-2-enyl]-6,6-difluorospiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-[(E)-but-2-enyl]-6,6-difluorospiro[2.5]octane-2-carboxamide is C/C=C/CNC(=O)C1CC12CCC(F)(F)CC2.
What is the InChIKey of N-[(E)-but-2-enyl]-6,6-difluorospiro[2.5]octane-2-carboxamide?
The InChIKey is TXWZZIORMFOJPC-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-2-3-8-16-11(17)10-9-12(10)4-6-13(14,15)7-5-12/h2-3,10H,4-9H2,1H3,(H,16,17)/b3-2+.
What are the key properties of N-[(E)-but-2-enyl]-6,6-difluorospiro[2.5]octane-2-carboxamide?
N-[(E)-but-2-enyl]-6,6-difluorospiro[2.5]octane-2-carboxamide has a molecular weight of 243.30 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-6,6-difluorospiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 178011082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).