(2S,3R,4S)-4-(3-bromophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidin-3-amine

C21H25BrClFN2 — CID 70237252

IUPAC(2S,3R,4S)-4-(3-bromophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidin-3-amine
SMILESCC(C)(C)C[C@@H]1NC[C@H](c2cccc(Br)c2)[C@@]1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C21H25BrClFN2/c1-20(2,3)11-19-21(25,16-8-7-15(23)10-18(16)24)17(12-26-19)13-5-4-6-14(22)9-13/h4-10,17,19,26H,11-12,25H2,1-3H3/t17-,19+,21+/m1/s1
InChIKeyKMZYTLBZCYCZIU-LMNJBCLMSA-N
MW439.80 g/mol
LogP5.59
Rot. Bonds3

About (2S,3R,4S)-4-(3-bromophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidin-3-amine

(2S,3R,4S)-4-(3-bromophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidin-3-amine (PubChem CID 70237252) has the molecular formula C21H25BrClFN2 and a molecular weight of 439.80 g/mol. Its IUPAC name is (2S,3R,4S)-4-(3-bromophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3R,4S)-4-(3-bromophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidin-3-amine
PubChem CID70237252
Molecular FormulaC21H25BrClFN2
Molecular Weight439.80 g/mol
Exact Mass438.09
IUPAC Name(2S,3R,4S)-4-(3-bromophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidin-3-amine
SMILESCC(C)(C)C[C@@H]1NC[C@H](c2cccc(Br)c2)[C@@]1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C21H25BrClFN2/c1-20(2,3)11-19-21(25,16-8-7-15(23)10-18(16)24)17(12-26-19)13-5-4-6-14(22)9-13/h4-10,17,19,26H,11-12,25H2,1-3H3/t17-,19+,21+/m1/s1
InChIKeyKMZYTLBZCYCZIU-LMNJBCLMSA-N
XLogP5.59
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.80
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(3-bromophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidin-3-amine?
The IUPAC name of (2S,3R,4S)-4-(3-bromophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidin-3-amine (CID 70237252) is (2S,3R,4S)-4-(3-bromophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidin-3-amine.
What is the SMILES notation for (2S,3R,4S)-4-(3-bromophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidin-3-amine?
The canonical SMILES for (2S,3R,4S)-4-(3-bromophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidin-3-amine is CC(C)(C)C[C@@H]1NC[C@H](c2cccc(Br)c2)[C@@]1(N)c1ccc(Cl)cc1F.
What is the InChIKey of (2S,3R,4S)-4-(3-bromophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidin-3-amine?
The InChIKey is KMZYTLBZCYCZIU-LMNJBCLMSA-N. The full InChI is InChI=1S/C21H25BrClFN2/c1-20(2,3)11-19-21(25,16-8-7-15(23)10-18(16)24)17(12-26-19)13-5-4-6-14(22)9-13/h4-10,17,19,26H,11-12,25H2,1-3H3/t17-,19+,21+/m1/s1.
What are the key properties of (2S,3R,4S)-4-(3-bromophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidin-3-amine?
(2S,3R,4S)-4-(3-bromophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidin-3-amine has a molecular weight of 439.80 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-(3-bromophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidin-3-amine is sourced from PubChem (CID 70237252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).