(3R,4S)-1-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

C17H17F3N2 — CID 66606644

IUPAC(3R,4S)-1-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESN[C@H]1CN(Cc2ccccc2)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C17H17F3N2/c18-14-7-16(20)15(19)6-12(14)13-9-22(10-17(13)21)8-11-4-2-1-3-5-11/h1-7,13,17H,8-10,21H2/t13-,17+/m1/s1
InChIKeyGIFBWXCLCGYFRS-DYVFJYSZSA-N
MW306.33 g/mol
LogP3.03
Rot. Bonds3

About (3R,4S)-1-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

(3R,4S)-1-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (PubChem CID 66606644) has the molecular formula C17H17F3N2 and a molecular weight of 306.33 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
PubChem CID66606644
Molecular FormulaC17H17F3N2
Molecular Weight306.33 g/mol
Exact Mass306.13
IUPAC Name(3R,4S)-1-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESN[C@H]1CN(Cc2ccccc2)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C17H17F3N2/c18-14-7-16(20)15(19)6-12(14)13-9-22(10-17(13)21)8-11-4-2-1-3-5-11/h1-7,13,17H,8-10,21H2/t13-,17+/m1/s1
InChIKeyGIFBWXCLCGYFRS-DYVFJYSZSA-N
XLogP3.03
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (CID 66606644) is (3R,4S)-1-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (3R,4S)-1-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The InChIKey is GIFBWXCLCGYFRS-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H17F3N2/c18-14-7-16(20)15(19)6-12(14)13-9-22(10-17(13)21)8-11-4-2-1-3-5-11/h1-7,13,17H,8-10,21H2/t13-,17+/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
(3R,4S)-1-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine has a molecular weight of 306.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 66606644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).