(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)

C17H20F8N2O5 — CID 90156559

IUPAC(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C[C@@H](N)[C@H](c2ccc(F)c(F)c2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18F2N2O.2C2HF3O2/c1-18-5-4-17-7-10(13(16)8-17)9-2-3-11(14)12(15)6-9;2*3-2(4,5)1(6)7/h2-3,6,10,13H,4-5,7-8,16H2,1H3;2*(H,6,7)/t10-,13+;;/m0../s1
InChIKeyMAZFPXUQZPZYMM-GRPAYIFSSA-N
MW484.34 g/mol
LogP2.60
Rot. Bonds4

About (3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)

(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 90156559) has the molecular formula C17H20F8N2O5 and a molecular weight of 484.34 g/mol. Its IUPAC name is (3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID90156559
Molecular FormulaC17H20F8N2O5
Molecular Weight484.34 g/mol
Exact Mass484.12
IUPAC Name(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C[C@@H](N)[C@H](c2ccc(F)c(F)c2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18F2N2O.2C2HF3O2/c1-18-5-4-17-7-10(13(16)8-17)9-2-3-11(14)12(15)6-9;2*3-2(4,5)1(6)7/h2-3,6,10,13H,4-5,7-8,16H2,1H3;2*(H,6,7)/t10-,13+;;/m0../s1
InChIKeyMAZFPXUQZPZYMM-GRPAYIFSSA-N
XLogP2.60
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 90156559) is (3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) is COCCN1C[C@@H](N)[C@H](c2ccc(F)c(F)c2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MAZFPXUQZPZYMM-GRPAYIFSSA-N. The full InChI is InChI=1S/C13H18F2N2O.2C2HF3O2/c1-18-5-4-17-7-10(13(16)8-17)9-2-3-11(14)12(15)6-9;2*3-2(4,5)1(6)7/h2-3,6,10,13H,4-5,7-8,16H2,1H3;2*(H,6,7)/t10-,13+;;/m0../s1.
What are the key properties of (3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 484.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 90156559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).