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

C15H19F5N2O3 — CID 175112056

IUPAC(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H](N)[C@H](c2ccc(F)c(F)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18F2N2O.C2HF3O2/c1-18-5-4-17-7-10(13(16)8-17)9-2-3-11(14)12(15)6-9;3-2(4,5)1(6)7/h2-3,6,10,13H,4-5,7-8,16H2,1H3;(H,6,7)/t10-,13+;/m0./s1
InChIKeyDVCDAAOJVVGEOS-SMDQHNSPSA-N
MW370.32 g/mol
LogP1.97
Rot. Bonds4

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

(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 175112056) has the molecular formula C15H19F5N2O3 and a molecular weight of 370.32 g/mol. Its IUPAC name is (3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID175112056
Molecular FormulaC15H19F5N2O3
Molecular Weight370.32 g/mol
Exact Mass370.13
IUPAC Name(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H](N)[C@H](c2ccc(F)c(F)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18F2N2O.C2HF3O2/c1-18-5-4-17-7-10(13(16)8-17)9-2-3-11(14)12(15)6-9;3-2(4,5)1(6)7/h2-3,6,10,13H,4-5,7-8,16H2,1H3;(H,6,7)/t10-,13+;/m0./s1
InChIKeyDVCDAAOJVVGEOS-SMDQHNSPSA-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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Related Compounds

(3S,4R)-3-(tert-butylamino)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid
CID 67231367
(3S,4R)-3-(tert-butylamino)-4-(3,4-difluorophenyl)pyrrolidine-1-carboxylic acid
CID 67233560
[(3S)-3-amino-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate
CID 69358496
[1-(2-Methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
CID 71014269
2-methoxyethyl-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
CID 71014278
2-Methoxyethyl-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
CID 71014279
2-(3,5-Difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 71014317
(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine trifluoroacetate
CID 71014345
(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
CID 71014346
(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
CID 71014367
[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-(1-hydroxy-3-methoxypropan-2-yl)carbamic acid
CID 71014369
(S)-2-((3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl)-3,3,3-trifluoro-propan-1-ol
CID 71014371

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (CID 175112056) is (3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;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.
What is the InChIKey of (3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DVCDAAOJVVGEOS-SMDQHNSPSA-N. The full InChI is InChI=1S/C13H18F2N2O.C2HF3O2/c1-18-5-4-17-7-10(13(16)8-17)9-2-3-11(14)12(15)6-9;3-2(4,5)1(6)7/h2-3,6,10,13H,4-5,7-8,16H2,1H3;(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;2,2,2-trifluoroacetic acid?
(3S,4R)-4-(3,4-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-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175112056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).