N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine

C16H22ClFN2 — CID 43694247

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESCC(NC1CCN2CCCCC12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H22ClFN2/c1-11(12-5-6-14(18)13(17)10-12)19-15-7-9-20-8-3-2-4-16(15)20/h5-6,10-11,15-16,19H,2-4,7-9H2,1H3
InChIKeyZDTBWUTWWRQZNE-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.76
Rot. Bonds3

About N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine

N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (PubChem CID 43694247) has the molecular formula C16H22ClFN2 and a molecular weight of 296.82 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
PubChem CID43694247
Molecular FormulaC16H22ClFN2
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESCC(NC1CCN2CCCCC12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H22ClFN2/c1-11(12-5-6-14(18)13(17)10-12)19-15-7-9-20-8-3-2-4-16(15)20/h5-6,10-11,15-16,19H,2-4,7-9H2,1H3
InChIKeyZDTBWUTWWRQZNE-UHFFFAOYSA-N
XLogP3.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine with MolForge

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694434
N-[1-[4-(dimethylamino)phenyl]ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43783408
1-[(3R,4S)-4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone
CID 97024489
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752346
1-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43745931
N-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65471798
4-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)ethyl]-2-methoxyphenol
CID 43752358
N-[(4-chlorophenyl)-cyclopropylmethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43792606
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-propylpiperidin-4-amine
CID 43206713
1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1-cyclopentylpiperidin-4-yl)urea
CID 126774275
N-[1-(3-chloro-4-fluorophenyl)ethyl]oxolan-3-amine
CID 80717161
N-(1-thiophen-3-ylethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 62090694

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (CID 43694247) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is CC(NC1CCN2CCCCC12)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The InChIKey is ZDTBWUTWWRQZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2/c1-11(12-5-6-14(18)13(17)10-12)19-15-7-9-20-8-3-2-4-16(15)20/h5-6,10-11,15-16,19H,2-4,7-9H2,1H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine has a molecular weight of 296.82 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is sourced from PubChem (CID 43694247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).