[(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol

C16H23F3N2O — CID 70736956

IUPAC[(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol
SMILESCCN(C)C[C@@H]1CN(Cc2ccc(F)c(F)c2F)C[C@@H]1CO
InChIInChI=1S/C16H23F3N2O/c1-3-20(2)6-12-8-21(9-13(12)10-22)7-11-4-5-14(17)16(19)15(11)18/h4-5,12-13,22H,3,6-10H2,1-2H3/t12-,13-/m1/s1
InChIKeySPVNJQFVJWFQQB-CHWSQXEVSA-N
MW316.37 g/mol
LogP2.10
Rot. Bonds6

About [(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol

[(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 70736956) has the molecular formula C16H23F3N2O and a molecular weight of 316.37 g/mol. Its IUPAC name is [(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol
PubChem CID70736956
Molecular FormulaC16H23F3N2O
Molecular Weight316.37 g/mol
Exact Mass316.18
IUPAC Name[(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol
SMILESCCN(C)C[C@@H]1CN(Cc2ccc(F)c(F)c2F)C[C@@H]1CO
InChIInChI=1S/C16H23F3N2O/c1-3-20(2)6-12-8-21(9-13(12)10-22)7-11-4-5-14(17)16(19)15(11)18/h4-5,12-13,22H,3,6-10H2,1-2H3/t12-,13-/m1/s1
InChIKeySPVNJQFVJWFQQB-CHWSQXEVSA-N
XLogP2.10
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol (CID 70736956) is [(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol is CCN(C)C[C@@H]1CN(Cc2ccc(F)c(F)c2F)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is SPVNJQFVJWFQQB-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H23F3N2O/c1-3-20(2)6-12-8-21(9-13(12)10-22)7-11-4-5-14(17)16(19)15(11)18/h4-5,12-13,22H,3,6-10H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of [(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol?
[(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 316.37 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70736956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).