2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

C18H23F7N2O4 — CID 87369925

IUPAC2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(c1ccc(CCN)cc1)N1CC[C@H](F)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21FN2.2C2HF3O2/c1-11(17-9-7-14(15)10-17)13-4-2-12(3-5-13)6-8-16;2*3-2(4,5)1(6)7/h2-5,11,14H,6-10,16H2,1H3;2*(H,6,7)/t11?,14-;;/m0../s1
InChIKeyAHZCCBASVKJCJK-BDJYPCRUSA-N
MW464.38 g/mol
LogP3.56
Rot. Bonds4

About 2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87369925) has the molecular formula C18H23F7N2O4 and a molecular weight of 464.38 g/mol. Its IUPAC name is 2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87369925
Molecular FormulaC18H23F7N2O4
Molecular Weight464.38 g/mol
Exact Mass464.15
IUPAC Name2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(c1ccc(CCN)cc1)N1CC[C@H](F)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21FN2.2C2HF3O2/c1-11(17-9-7-14(15)10-17)13-4-2-12(3-5-13)6-8-16;2*3-2(4,5)1(6)7/h2-5,11,14H,6-10,16H2,1H3;2*(H,6,7)/t11?,14-;;/m0../s1
InChIKeyAHZCCBASVKJCJK-BDJYPCRUSA-N
XLogP3.56
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 87369925) is 2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is CC(c1ccc(CCN)cc1)N1CC[C@H](F)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AHZCCBASVKJCJK-BDJYPCRUSA-N. The full InChI is InChI=1S/C14H21FN2.2C2HF3O2/c1-11(17-9-7-14(15)10-17)13-4-2-12(3-5-13)6-8-16;2*3-2(4,5)1(6)7/h2-5,11,14H,6-10,16H2,1H3;2*(H,6,7)/t11?,14-;;/m0../s1.
What are the key properties of 2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 464.38 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87369925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).