[(3R,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine

C20H24F2N2O — CID 120769414

IUPAC[(3R,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(Cc2ccc(OCC(F)F)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H24F2N2O/c21-20(22)14-25-18-8-6-15(7-9-18)11-24-12-17(10-23)19(13-24)16-4-2-1-3-5-16/h1-9,17,19-20H,10-14,23H2/t17-,19+/m1/s1
InChIKeyURWHLKASULCIKB-MJGOQNOKSA-N
MW346.42 g/mol
LogP3.50
Rot. Bonds7

About [(3R,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine

[(3R,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine (PubChem CID 120769414) has the molecular formula C20H24F2N2O and a molecular weight of 346.42 g/mol. Its IUPAC name is [(3R,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
PubChem CID120769414
Molecular FormulaC20H24F2N2O
Molecular Weight346.42 g/mol
Exact Mass346.19
IUPAC Name[(3R,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(Cc2ccc(OCC(F)F)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H24F2N2O/c21-20(22)14-25-18-8-6-15(7-9-18)11-24-12-17(10-23)19(13-24)16-4-2-1-3-5-16/h1-9,17,19-20H,10-14,23H2/t17-,19+/m1/s1
InChIKeyURWHLKASULCIKB-MJGOQNOKSA-N
XLogP3.50
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770114
[(3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759157
[(3R,4R)-1-[[4-(difluoromethyl)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120846619
ethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate
CID 120769240
[(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759007
[(3R,4R)-1-[(4-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760026
[(3R,4R)-1-(naphthalen-2-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120759943
[(3R,4R)-1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769565
[(3R,4R)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769816
(3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761188
[(3S,4S)-4-[3-(aminomethyl)phenyl]-1-benzylpyrrolidin-3-yl]methanamine
CID 10108566
[(3R,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769264

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine (CID 120769414) is [(3R,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine is NC[C@@H]1CN(Cc2ccc(OCC(F)F)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The InChIKey is URWHLKASULCIKB-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H24F2N2O/c21-20(22)14-25-18-8-6-15(7-9-18)11-24-12-17(10-23)19(13-24)16-4-2-1-3-5-16/h1-9,17,19-20H,10-14,23H2/t17-,19+/m1/s1.
What are the key properties of [(3R,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine?
[(3R,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine has a molecular weight of 346.42 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120769414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).