N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4-difluorophenyl)prop-2-ynamide

C16H16F2N2O — CID 167845837

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4-difluorophenyl)prop-2-ynamide
SMILESO=C(C#Cc1ccc(F)c(F)c1)NC1CN2CCC1CC2
InChIInChI=1S/C16H16F2N2O/c17-13-3-1-11(9-14(13)18)2-4-16(21)19-15-10-20-7-5-12(15)6-8-20/h1,3,9,12,15H,5-8,10H2,(H,19,21)
InChIKeyTXGJXQDULOXGGJ-UHFFFAOYSA-N
MW290.31 g/mol
LogP1.53
Rot. Bonds1

About N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4-difluorophenyl)prop-2-ynamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4-difluorophenyl)prop-2-ynamide (PubChem CID 167845837) has the molecular formula C16H16F2N2O and a molecular weight of 290.31 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4-difluorophenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4-difluorophenyl)prop-2-ynamide
PubChem CID167845837
Molecular FormulaC16H16F2N2O
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4-difluorophenyl)prop-2-ynamide
SMILESO=C(C#Cc1ccc(F)c(F)c1)NC1CN2CCC1CC2
InChIInChI=1S/C16H16F2N2O/c17-13-3-1-11(9-14(13)18)2-4-16(21)19-15-10-20-7-5-12(15)6-8-20/h1,3,9,12,15H,5-8,10H2,(H,19,21)
InChIKeyTXGJXQDULOXGGJ-UHFFFAOYSA-N
XLogP1.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4-difluorophenyl)prop-2-ynamide with MolForge

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,4-dichlorobenzamide
CID 3523885
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-fluoropyridine-2-carboxamide
CID 22243459
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide
CID 107988022
N-(2,4,5-trifluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 55210890
(E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 6073142
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide
CID 18181918
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea
CID 20787787
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-fluoro-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 45381522
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-fluorophenyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4-difluorophenyl)prop-2-ynamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4-difluorophenyl)prop-2-ynamide (CID 167845837) is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4-difluorophenyl)prop-2-ynamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4-difluorophenyl)prop-2-ynamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4-difluorophenyl)prop-2-ynamide is O=C(C#Cc1ccc(F)c(F)c1)NC1CN2CCC1CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4-difluorophenyl)prop-2-ynamide?
The InChIKey is TXGJXQDULOXGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O/c17-13-3-1-11(9-14(13)18)2-4-16(21)19-15-10-20-7-5-12(15)6-8-20/h1,3,9,12,15H,5-8,10H2,(H,19,21).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4-difluorophenyl)prop-2-ynamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4-difluorophenyl)prop-2-ynamide has a molecular weight of 290.31 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4-difluorophenyl)prop-2-ynamide is sourced from PubChem (CID 167845837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).