(3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-amine

C12H15F3N2 — CID 61142024

IUPAC(3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H15F3N2/c13-12(14,15)10-7-17(8-11(10)16)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8,16H2/t10-,11-/m1/s1
InChIKeyWMMPTAKSLQNVBD-GHMZBOCLSA-N
MW244.26 g/mol
LogP2.01
Rot. Bonds2

About (3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-amine

(3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-amine (PubChem CID 61142024) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-amine
PubChem CID61142024
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name(3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H15F3N2/c13-12(14,15)10-7-17(8-11(10)16)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8,16H2/t10-,11-/m1/s1
InChIKeyWMMPTAKSLQNVBD-GHMZBOCLSA-N
XLogP2.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-amine (CID 61142024) is (3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-amine is N[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-amine?
The InChIKey is WMMPTAKSLQNVBD-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H15F3N2/c13-12(14,15)10-7-17(8-11(10)16)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8,16H2/t10-,11-/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-amine?
(3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-amine has a molecular weight of 244.26 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-amine is sourced from PubChem (CID 61142024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).