(3R,4S)-N,N-dimethyl-4-(triazol-1-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-amine

C12H20F3N5O — CID 154761740

IUPAC(3R,4S)-N,N-dimethyl-4-(triazol-1-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-amine
SMILESCN(C)[C@@H]1CN(CCOCC(F)(F)F)C[C@@H]1n1ccnn1
InChIInChI=1S/C12H20F3N5O/c1-18(2)10-7-19(5-6-21-9-12(13,14)15)8-11(10)20-4-3-16-17-20/h3-4,10-11H,5-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyGPPWQTXCRZNGRS-MNOVXSKESA-N
MW307.32 g/mol
LogP0.64
Rot. Bonds6

About (3R,4S)-N,N-dimethyl-4-(triazol-1-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-amine

(3R,4S)-N,N-dimethyl-4-(triazol-1-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-amine (PubChem CID 154761740) has the molecular formula C12H20F3N5O and a molecular weight of 307.32 g/mol. Its IUPAC name is (3R,4S)-N,N-dimethyl-4-(triazol-1-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N,N-dimethyl-4-(triazol-1-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-amine
PubChem CID154761740
Molecular FormulaC12H20F3N5O
Molecular Weight307.32 g/mol
Exact Mass307.16
IUPAC Name(3R,4S)-N,N-dimethyl-4-(triazol-1-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-amine
SMILESCN(C)[C@@H]1CN(CCOCC(F)(F)F)C[C@@H]1n1ccnn1
InChIInChI=1S/C12H20F3N5O/c1-18(2)10-7-19(5-6-21-9-12(13,14)15)8-11(10)20-4-3-16-17-20/h3-4,10-11H,5-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyGPPWQTXCRZNGRS-MNOVXSKESA-N
XLogP0.64
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N,N-dimethyl-4-(triazol-1-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N,N-dimethyl-4-(triazol-1-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-amine (CID 154761740) is (3R,4S)-N,N-dimethyl-4-(triazol-1-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N,N-dimethyl-4-(triazol-1-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N,N-dimethyl-4-(triazol-1-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-amine is CN(C)[C@@H]1CN(CCOCC(F)(F)F)C[C@@H]1n1ccnn1.
What is the InChIKey of (3R,4S)-N,N-dimethyl-4-(triazol-1-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-amine?
The InChIKey is GPPWQTXCRZNGRS-MNOVXSKESA-N. The full InChI is InChI=1S/C12H20F3N5O/c1-18(2)10-7-19(5-6-21-9-12(13,14)15)8-11(10)20-4-3-16-17-20/h3-4,10-11H,5-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (3R,4S)-N,N-dimethyl-4-(triazol-1-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-amine?
(3R,4S)-N,N-dimethyl-4-(triazol-1-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-amine has a molecular weight of 307.32 g/mol, XLogP of 0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N,N-dimethyl-4-(triazol-1-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 154761740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).