2-(4-chloro-3-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine

C14H19ClFN3 — CID 107884977

IUPAC2-(4-chloro-3-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
SMILESNC(Cc1ccc(Cl)c(F)c1)C1CN2CCN1CC2
InChIInChI=1S/C14H19ClFN3/c15-11-2-1-10(7-12(11)16)8-13(17)14-9-18-3-5-19(14)6-4-18/h1-2,7,13-14H,3-6,8-9,17H2
InChIKeyAPIANFAEHZGVDS-UHFFFAOYSA-N
MW283.78 g/mol
LogP1.35
Rot. Bonds3

About 2-(4-chloro-3-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine

2-(4-chloro-3-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine (PubChem CID 107884977) has the molecular formula C14H19ClFN3 and a molecular weight of 283.78 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
PubChem CID107884977
Molecular FormulaC14H19ClFN3
Molecular Weight283.78 g/mol
Exact Mass283.13
IUPAC Name2-(4-chloro-3-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
SMILESNC(Cc1ccc(Cl)c(F)c1)C1CN2CCN1CC2
InChIInChI=1S/C14H19ClFN3/c15-11-2-1-10(7-12(11)16)8-13(17)14-9-18-3-5-19(14)6-4-18/h1-2,7,13-14H,3-6,8-9,17H2
InChIKeyAPIANFAEHZGVDS-UHFFFAOYSA-N
XLogP1.35
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine
CID 79968785
2-(4-chloro-3-fluorophenyl)-1-(2-methylcyclopropyl)ethanamine
CID 107884841
2-(4-chloro-3-fluorophenyl)-1-cyclohexylethanamine
CID 114012687
1-(4-chloro-3-fluorophenyl)-3-methylbutan-2-amine
CID 115347398
[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethyl]hydrazine
CID 105249872
[2-(4-chloro-3-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethyl]hydrazine
CID 107895279
1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene
CID 130480157
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 113360661
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
1-(4-chloro-2,5-difluorophenyl)-2-(4-chloro-3-fluorophenyl)ethanamine
CID 107892584
1-(4-chloro-3-fluorophenyl)-3-methoxypropan-2-amine
CID 107884589

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine (CID 107884977) is 2-(4-chloro-3-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine is NC(Cc1ccc(Cl)c(F)c1)C1CN2CCN1CC2.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine?
The InChIKey is APIANFAEHZGVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3/c15-11-2-1-10(7-12(11)16)8-13(17)14-9-18-3-5-19(14)6-4-18/h1-2,7,13-14H,3-6,8-9,17H2.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine?
2-(4-chloro-3-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine has a molecular weight of 283.78 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine is sourced from PubChem (CID 107884977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).