1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine

C21H22F6N2 — CID 11582422

IUPAC1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C21H22F6N2/c1-28(2)19-7-8-29(13-19)12-14-3-5-15(6-4-14)16-9-17(20(22,23)24)11-18(10-16)21(25,26)27/h3-6,9-11,19H,7-8,12-13H2,1-2H3
InChIKeyUHJREFJOQGSIMD-UHFFFAOYSA-N
MW416.41 g/mol
LogP5.53
Rot. Bonds4

About 1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine

1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 11582422) has the molecular formula C21H22F6N2 and a molecular weight of 416.41 g/mol. Its IUPAC name is 1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID11582422
Molecular FormulaC21H22F6N2
Molecular Weight416.41 g/mol
Exact Mass416.17
IUPAC Name1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C21H22F6N2/c1-28(2)19-7-8-29(13-19)12-14-3-5-15(6-4-14)16-9-17(20(22,23)24)11-18(10-16)21(25,26)27/h3-6,9-11,19H,7-8,12-13H2,1-2H3
InChIKeyUHJREFJOQGSIMD-UHFFFAOYSA-N
XLogP5.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.41
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine (CID 11582422) is 1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine is CN(C)C1CCN(Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C1.
What is the InChIKey of 1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is UHJREFJOQGSIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N2/c1-28(2)19-7-8-29(13-19)12-14-3-5-15(6-4-14)16-9-17(20(22,23)24)11-18(10-16)21(25,26)27/h3-6,9-11,19H,7-8,12-13H2,1-2H3.
What are the key properties of 1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?
1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 416.41 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 11582422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).