(3S,4R)-N-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine

C17H18ClFN2 — CID 67248054

IUPAC(3S,4R)-N-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine
SMILESFc1cc([C@@H]2CNC[C@H]2NCc2ccccc2)ccc1Cl
InChIInChI=1S/C17H18ClFN2/c18-15-7-6-13(8-16(15)19)14-10-20-11-17(14)21-9-12-4-2-1-3-5-12/h1-8,14,17,20-21H,9-11H2/t14-,17+/m0/s1
InChIKeyBWRLEEYHRMRJKU-WMLDXEAASA-N
MW304.80 g/mol
LogP3.32
Rot. Bonds4

About (3S,4R)-N-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine

(3S,4R)-N-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine (PubChem CID 67248054) has the molecular formula C17H18ClFN2 and a molecular weight of 304.80 g/mol. Its IUPAC name is (3S,4R)-N-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine
PubChem CID67248054
Molecular FormulaC17H18ClFN2
Molecular Weight304.80 g/mol
Exact Mass304.11
IUPAC Name(3S,4R)-N-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine
SMILESFc1cc([C@@H]2CNC[C@H]2NCc2ccccc2)ccc1Cl
InChIInChI=1S/C17H18ClFN2/c18-15-7-6-13(8-16(15)19)14-10-20-11-17(14)21-9-12-4-2-1-3-5-12/h1-8,14,17,20-21H,9-11H2/t14-,17+/m0/s1
InChIKeyBWRLEEYHRMRJKU-WMLDXEAASA-N
XLogP3.32
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-N-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine (CID 67248054) is (3S,4R)-N-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-N-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-N-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine is Fc1cc([C@@H]2CNC[C@H]2NCc2ccccc2)ccc1Cl.
What is the InChIKey of (3S,4R)-N-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine?
The InChIKey is BWRLEEYHRMRJKU-WMLDXEAASA-N. The full InChI is InChI=1S/C17H18ClFN2/c18-15-7-6-13(8-16(15)19)14-10-20-11-17(14)21-9-12-4-2-1-3-5-12/h1-8,14,17,20-21H,9-11H2/t14-,17+/m0/s1.
What are the key properties of (3S,4R)-N-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine?
(3S,4R)-N-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine has a molecular weight of 304.80 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 67248054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).