(3S)-N-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine

C12H15F3N2 — CID 71648784

IUPAC(3S)-N-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine
SMILESFC(F)(F)N(Cc1ccccc1)[C@H]1CCNC1
InChIInChI=1S/C12H15F3N2/c13-12(14,15)17(11-6-7-16-8-11)9-10-4-2-1-3-5-10/h1-5,11,16H,6-9H2/t11-/m0/s1
InChIKeyKMBMYNDKWYEYAI-NSHDSACASA-N
MW244.26 g/mol
LogP2.37
Rot. Bonds3

About (3S)-N-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine

(3S)-N-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine (PubChem CID 71648784) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is (3S)-N-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine
PubChem CID71648784
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name(3S)-N-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine
SMILESFC(F)(F)N(Cc1ccccc1)[C@H]1CCNC1
InChIInChI=1S/C12H15F3N2/c13-12(14,15)17(11-6-7-16-8-11)9-10-4-2-1-3-5-10/h1-5,11,16H,6-9H2/t11-/m0/s1
InChIKeyKMBMYNDKWYEYAI-NSHDSACASA-N
XLogP2.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-(trifluoromethyl)piperidin-4-amine
CID 71648787
N-benzyl-N-(trifluoromethyl)cyclohexanamine
CID 175316581
N-benzyl-N-methylpyrrolidin-3-amine
CID 14834678
(3S)-N-benzyl-N-ethylpyrrolidin-3-amine
CID 66569411
N-benzyl-N-ethylpyrrolidin-3-amine
CID 53410837
(3S)-N-benzyl-N-propan-2-ylpyrrolidin-3-amine
CID 66569418
(3R)-N-benzyl-N-cyclopropylpiperidin-3-amine
CID 66569431
N-benzyl-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921759
(3S)-N-cyclopentyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 69062108
benzyl(piperidin-4-yl)carbamic acid
CID 54298382
1-benzyl-1-piperidin-4-ylhydrazine
CID 66594796
N-[(3-fluorophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine
CID 71648928

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine (CID 71648784) is (3S)-N-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine is FC(F)(F)N(Cc1ccccc1)[C@H]1CCNC1.
What is the InChIKey of (3S)-N-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine?
The InChIKey is KMBMYNDKWYEYAI-NSHDSACASA-N. The full InChI is InChI=1S/C12H15F3N2/c13-12(14,15)17(11-6-7-16-8-11)9-10-4-2-1-3-5-10/h1-5,11,16H,6-9H2/t11-/m0/s1.
What are the key properties of (3S)-N-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine?
(3S)-N-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine has a molecular weight of 244.26 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine is sourced from PubChem (CID 71648784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).