N-propyl-1-(3,4,5-trifluorophenyl)pyrrolidin-3-amine

C13H17F3N2 — CID 62809687

IUPACN-propyl-1-(3,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESCCCNC1CCN(c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C13H17F3N2/c1-2-4-17-9-3-5-18(8-9)10-6-11(14)13(16)12(15)7-10/h6-7,9,17H,2-5,8H2,1H3
InChIKeyMDDQTKSPRPQLGD-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.68
Rot. Bonds4

About N-propyl-1-(3,4,5-trifluorophenyl)pyrrolidin-3-amine

N-propyl-1-(3,4,5-trifluorophenyl)pyrrolidin-3-amine (PubChem CID 62809687) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is N-propyl-1-(3,4,5-trifluorophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-propyl-1-(3,4,5-trifluorophenyl)pyrrolidin-3-amine
PubChem CID62809687
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC NameN-propyl-1-(3,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESCCCNC1CCN(c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C13H17F3N2/c1-2-4-17-9-3-5-18(8-9)10-6-11(14)13(16)12(15)7-10/h6-7,9,17H,2-5,8H2,1H3
InChIKeyMDDQTKSPRPQLGD-UHFFFAOYSA-N
XLogP2.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-propyl-1-(3,4,5-trifluorophenyl)pyrrolidin-3-amine?
The IUPAC name of N-propyl-1-(3,4,5-trifluorophenyl)pyrrolidin-3-amine (CID 62809687) is N-propyl-1-(3,4,5-trifluorophenyl)pyrrolidin-3-amine.
What is the SMILES notation for N-propyl-1-(3,4,5-trifluorophenyl)pyrrolidin-3-amine?
The canonical SMILES for N-propyl-1-(3,4,5-trifluorophenyl)pyrrolidin-3-amine is CCCNC1CCN(c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of N-propyl-1-(3,4,5-trifluorophenyl)pyrrolidin-3-amine?
The InChIKey is MDDQTKSPRPQLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2/c1-2-4-17-9-3-5-18(8-9)10-6-11(14)13(16)12(15)7-10/h6-7,9,17H,2-5,8H2,1H3.
What are the key properties of N-propyl-1-(3,4,5-trifluorophenyl)pyrrolidin-3-amine?
N-propyl-1-(3,4,5-trifluorophenyl)pyrrolidin-3-amine has a molecular weight of 258.29 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-1-(3,4,5-trifluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 62809687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).