4-[[(3R)-3-phenylmethoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline

C19H21F3N2O — CID 167134420

IUPAC4-[[(3R)-3-phenylmethoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(CN2CC[C@@H](OCc3ccccc3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N2O/c20-19(21,22)18-10-16(23)7-6-15(18)11-24-9-8-17(12-24)25-13-14-4-2-1-3-5-14/h1-7,10,17H,8-9,11-13,23H2/t17-/m1/s1
InChIKeyPFUABMRKGBWROQ-QGZVFWFLSA-N
MW350.38 g/mol
LogP4.08
Rot. Bonds5

About 4-[[(3R)-3-phenylmethoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline

4-[[(3R)-3-phenylmethoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline (PubChem CID 167134420) has the molecular formula C19H21F3N2O and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-[[(3R)-3-phenylmethoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[[(3R)-3-phenylmethoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline
PubChem CID167134420
Molecular FormulaC19H21F3N2O
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name4-[[(3R)-3-phenylmethoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(CN2CC[C@@H](OCc3ccccc3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N2O/c20-19(21,22)18-10-16(23)7-6-15(18)11-24-9-8-17(12-24)25-13-14-4-2-1-3-5-14/h1-7,10,17H,8-9,11-13,23H2/t17-/m1/s1
InChIKeyPFUABMRKGBWROQ-QGZVFWFLSA-N
XLogP4.08
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-phenylmethoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[[(3R)-3-phenylmethoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline (CID 167134420) is 4-[[(3R)-3-phenylmethoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[[(3R)-3-phenylmethoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[[(3R)-3-phenylmethoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline is Nc1ccc(CN2CC[C@@H](OCc3ccccc3)C2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[(3R)-3-phenylmethoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is PFUABMRKGBWROQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21F3N2O/c20-19(21,22)18-10-16(23)7-6-15(18)11-24-9-8-17(12-24)25-13-14-4-2-1-3-5-14/h1-7,10,17H,8-9,11-13,23H2/t17-/m1/s1.
What are the key properties of 4-[[(3R)-3-phenylmethoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline?
4-[[(3R)-3-phenylmethoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 350.38 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-phenylmethoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 167134420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).