(2S,3R)-2-benzyl-N,N,1-trimethylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)

C18H24F6N2O4 — CID 155827160

IUPAC(2S,3R)-2-benzyl-N,N,1-trimethylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)[C@@H]1CCN(C)[C@H]1Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2.2C2HF3O2/c1-15(2)13-9-10-16(3)14(13)11-12-7-5-4-6-8-12;2*3-2(4,5)1(6)7/h4-8,13-14H,9-11H2,1-3H3;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyLTCOGQAYIADNQN-BQFBZIMZSA-N
MW446.39 g/mol
LogP3.13
Rot. Bonds3

About (2S,3R)-2-benzyl-N,N,1-trimethylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)

(2S,3R)-2-benzyl-N,N,1-trimethylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827160) has the molecular formula C18H24F6N2O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-N,N,1-trimethylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,3R)-2-benzyl-N,N,1-trimethylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827160
Molecular FormulaC18H24F6N2O4
Molecular Weight446.39 g/mol
Exact Mass446.16
IUPAC Name(2S,3R)-2-benzyl-N,N,1-trimethylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)[C@@H]1CCN(C)[C@H]1Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2.2C2HF3O2/c1-15(2)13-9-10-16(3)14(13)11-12-7-5-4-6-8-12;2*3-2(4,5)1(6)7/h4-8,13-14H,9-11H2,1-3H3;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyLTCOGQAYIADNQN-BQFBZIMZSA-N
XLogP3.13
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(2,6-Difluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid
CID 118734962
(2S,3R)-2-benzyl-1-cyclopropylsulfonyl-N,N-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 127022614
(2S,3R)-2-benzyl-3-(dimethylamino)-N-propan-2-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 127022036
3-azaniumylpropyl-[(2R)-2-[[(2R)-2-(ethylazaniumyl)propyl]azaniumyl]-3-phenylpropyl]azanium;tetrakis(2,2,2-trifluoroacetate)
CID 10556994
3-azaniumylpropyl-[(2S)-2-[[(2S)-2-(ethylazaniumyl)propyl]azaniumyl]-3-phenylpropyl]azanium;tetrakis(2,2,2-trifluoroacetate)
CID 10556996
3-azaniumylpropyl-[(2S)-2-[[(2R)-2-(ethylazaniumyl)propyl]azaniumyl]-3-phenylpropyl]azanium;tetrakis(2,2,2-trifluoroacetate)
CID 10628860
3-azaniumylpropyl-[(2R)-2-[[(2S)-2-(ethylazaniumyl)propyl]azaniumyl]-3-phenylpropyl]azanium;tetrakis(2,2,2-trifluoroacetate)
CID 10723760
2-[11-[2-[3,5-Bis(trifluoromethyl)phenyl]ethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 19436668
1-(3-Phenylbutyl)piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 22254657
[(3S)-1-benzyl-4-fluoropyrrolidin-3-yl]-[(2S)-1,1-difluoropropan-2-yl]carbamic acid
CID 66697916
[(3S)-1-benzylpyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid
CID 66709070
[(3S)-1-benzylpyrrolidin-3-yl]-(1,1,1-trifluoropropan-2-yl)carbamic acid
CID 66709071

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-benzyl-N,N,1-trimethylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,3R)-2-benzyl-N,N,1-trimethylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155827160) is (2S,3R)-2-benzyl-N,N,1-trimethylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,3R)-2-benzyl-N,N,1-trimethylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,3R)-2-benzyl-N,N,1-trimethylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) is CN(C)[C@@H]1CCN(C)[C@H]1Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-2-benzyl-N,N,1-trimethylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LTCOGQAYIADNQN-BQFBZIMZSA-N. The full InChI is InChI=1S/C14H22N2.2C2HF3O2/c1-15(2)13-9-10-16(3)14(13)11-12-7-5-4-6-8-12;2*3-2(4,5)1(6)7/h4-8,13-14H,9-11H2,1-3H3;2*(H,6,7)/t13-,14+;;/m1../s1.
What are the key properties of (2S,3R)-2-benzyl-N,N,1-trimethylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
(2S,3R)-2-benzyl-N,N,1-trimethylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 446.39 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzyl-N,N,1-trimethylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).