1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride

C12H19Cl2FN2 — CID 112758006

IUPAC1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride
SMILESCC(N)c1ccc(N2CCCC2)c(F)c1.Cl.Cl
InChIInChI=1S/C12H17FN2.2ClH/c1-9(14)10-4-5-12(11(13)8-10)15-6-2-3-7-15;;/h4-5,8-9H,2-3,6-7,14H2,1H3;2*1H
InChIKeyRZGYDYKQNHJDLX-UHFFFAOYSA-N
MW281.20 g/mol
LogP3.29
Rot. Bonds2

About 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride

1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride (PubChem CID 112758006) has the molecular formula C12H19Cl2FN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride.

Molecular Properties

Compound Name1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride
PubChem CID112758006
Molecular FormulaC12H19Cl2FN2
Molecular Weight281.20 g/mol
Exact Mass280.09
IUPAC Name1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride
SMILESCC(N)c1ccc(N2CCCC2)c(F)c1.Cl.Cl
InChIInChI=1S/C12H17FN2.2ClH/c1-9(14)10-4-5-12(11(13)8-10)15-6-2-3-7-15;;/h4-5,8-9H,2-3,6-7,14H2,1H3;2*1H
InChIKeyRZGYDYKQNHJDLX-UHFFFAOYSA-N
XLogP3.29
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine
CID 43188748
(1S)-1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]ethanamine
CID 79005160
N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine
CID 29037241
(1R)-1-(3-fluoro-4-thiomorpholin-4-ylphenyl)ethanamine
CID 28787551
1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]piperidin-3-ol
CID 78934869
1-[4-(1-aminoethyl)-2-fluorophenyl]piperidine-4-carboxamide
CID 43188807
1-[4-(1-aminoethyl)-2-fluorophenyl]piperidin-3-ol
CID 61434717
1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-methylpiperidin-3-ol
CID 104876734
(1R)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-fluorophenyl]ethanamine
CID 113335787
[1-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]piperidin-4-yl]methanol
CID 78936152
1-[4-(3-ethylpiperidin-1-yl)-3-fluorophenyl]ethanamine
CID 43584596
(1R)-1-[4-(3-ethylpiperidin-1-yl)-3-fluorophenyl]ethanamine
CID 55188508

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride?
The IUPAC name of 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride (CID 112758006) is 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride.
What is the SMILES notation for 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride?
The canonical SMILES for 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride is CC(N)c1ccc(N2CCCC2)c(F)c1.Cl.Cl.
What is the InChIKey of 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride?
The InChIKey is RZGYDYKQNHJDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2.2ClH/c1-9(14)10-4-5-12(11(13)8-10)15-6-2-3-7-15;;/h4-5,8-9H,2-3,6-7,14H2,1H3;2*1H.
What are the key properties of 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride?
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride has a molecular weight of 281.20 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride is sourced from PubChem (CID 112758006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).