[(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine

C18H19F3N2 — CID 120769564

IUPAC[(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(Cc2cc(F)c(F)cc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C18H19F3N2/c19-16-7-18(21)17(20)6-13(16)9-23-10-14(8-22)15(11-23)12-4-2-1-3-5-12/h1-7,14-15H,8-11,22H2/t14-,15+/m1/s1
InChIKeyMGWVFSIJAVRPGA-CABCVRRESA-N
MW320.36 g/mol
LogP3.28
Rot. Bonds4

About [(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine

[(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine (PubChem CID 120769564) has the molecular formula C18H19F3N2 and a molecular weight of 320.36 g/mol. Its IUPAC name is [(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine
PubChem CID120769564
Molecular FormulaC18H19F3N2
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name[(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(Cc2cc(F)c(F)cc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C18H19F3N2/c19-16-7-18(21)17(20)6-13(16)9-23-10-14(8-22)15(11-23)12-4-2-1-3-5-12/h1-7,14-15H,8-11,22H2/t14-,15+/m1/s1
InChIKeyMGWVFSIJAVRPGA-CABCVRRESA-N
XLogP3.28
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-1-[(4-bromo-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759467
[(3R,4R)-4-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine
CID 120758679
[(3R,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769264
[(3R,4R)-1-(naphthalen-2-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120759943
(3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770008
[(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120760089
[(3R,4R)-1-[(3-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769822
[(3R,4R)-1-[[4-(difluoromethyl)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120846619
[(3R,4R)-1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769565
[(3R,4R)-1-[(4-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760026
[(3S,4S)-4-[3-(aminomethyl)phenyl]-1-benzylpyrrolidin-3-yl]methanamine
CID 10108566
[(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759007

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine (CID 120769564) is [(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine is NC[C@@H]1CN(Cc2cc(F)c(F)cc2F)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine?
The InChIKey is MGWVFSIJAVRPGA-CABCVRRESA-N. The full InChI is InChI=1S/C18H19F3N2/c19-16-7-18(21)17(20)6-13(16)9-23-10-14(8-22)15(11-23)12-4-2-1-3-5-12/h1-7,14-15H,8-11,22H2/t14-,15+/m1/s1.
What are the key properties of [(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine?
[(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine has a molecular weight of 320.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120769564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).