(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid

C15H19F5N2O3 — CID 71014345

IUPAC(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H](N)[C@H](c2cc(F)cc(F)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18F2N2O.C2HF3O2/c1-18-3-2-17-7-12(13(16)8-17)9-4-10(14)6-11(15)5-9;3-2(4,5)1(6)7/h4-6,12-13H,2-3,7-8,16H2,1H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeyNUAVFZXWZMQMIP-JHEYCYPBSA-N
MW370.32 g/mol
LogP1.97
Rot. Bonds4

About (3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid

(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 71014345) has the molecular formula C15H19F5N2O3 and a molecular weight of 370.32 g/mol. Its IUPAC name is (3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID71014345
Molecular FormulaC15H19F5N2O3
Molecular Weight370.32 g/mol
Exact Mass370.13
IUPAC Name(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H](N)[C@H](c2cc(F)cc(F)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18F2N2O.C2HF3O2/c1-18-3-2-17-7-12(13(16)8-17)9-4-10(14)6-11(15)5-9;3-2(4,5)1(6)7/h4-6,12-13H,2-3,7-8,16H2,1H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeyNUAVFZXWZMQMIP-JHEYCYPBSA-N
XLogP1.97
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (CID 71014345) is (3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is COCCN1C[C@@H](N)[C@H](c2cc(F)cc(F)c2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NUAVFZXWZMQMIP-JHEYCYPBSA-N. The full InChI is InChI=1S/C13H18F2N2O.C2HF3O2/c1-18-3-2-17-7-12(13(16)8-17)9-4-10(14)6-11(15)5-9;3-2(4,5)1(6)7/h4-6,12-13H,2-3,7-8,16H2,1H3;(H,6,7)/t12-,13+;/m0./s1.
What are the key properties of (3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 370.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71014345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).