1-benzyl-3-[2-[2-(difluoromethyl)-6-methylphenyl]ethyl]-3-methylpyrrolidine

C22H27F2N — CID 90960770

IUPAC1-benzyl-3-[2-[2-(difluoromethyl)-6-methylphenyl]ethyl]-3-methylpyrrolidine
SMILESCc1cccc(C(F)F)c1CCC1(C)CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H27F2N/c1-17-7-6-10-20(21(23)24)19(17)11-12-22(2)13-14-25(16-22)15-18-8-4-3-5-9-18/h3-10,21H,11-16H2,1-2H3
InChIKeyHLVLWLMFZXJGCE-UHFFFAOYSA-N
MW343.46 g/mol
LogP5.78
Rot. Bonds6

About 1-benzyl-3-[2-[2-(difluoromethyl)-6-methylphenyl]ethyl]-3-methylpyrrolidine

1-benzyl-3-[2-[2-(difluoromethyl)-6-methylphenyl]ethyl]-3-methylpyrrolidine (PubChem CID 90960770) has the molecular formula C22H27F2N and a molecular weight of 343.46 g/mol. Its IUPAC name is 1-benzyl-3-[2-[2-(difluoromethyl)-6-methylphenyl]ethyl]-3-methylpyrrolidine.

Molecular Properties

Compound Name1-benzyl-3-[2-[2-(difluoromethyl)-6-methylphenyl]ethyl]-3-methylpyrrolidine
PubChem CID90960770
Molecular FormulaC22H27F2N
Molecular Weight343.46 g/mol
Exact Mass343.21
IUPAC Name1-benzyl-3-[2-[2-(difluoromethyl)-6-methylphenyl]ethyl]-3-methylpyrrolidine
SMILESCc1cccc(C(F)F)c1CCC1(C)CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H27F2N/c1-17-7-6-10-20(21(23)24)19(17)11-12-22(2)13-14-25(16-22)15-18-8-4-3-5-9-18/h3-10,21H,11-16H2,1-2H3
InChIKeyHLVLWLMFZXJGCE-UHFFFAOYSA-N
XLogP5.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.46
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-3-methyl-3-propylpyrrolidine;molecular hydrogen
CID 143853919
[1-[(2,6-dimethylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120773794
(1-benzyl-4-methylpiperidin-4-yl)methylcarbamic acid
CID 71268606
2-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]acetic acid
CID 125146477
1-benzyl-3-(difluoromethyl)pyrrolidin-3-ol
CID 80605715
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
2-benzyl-6-(difluoromethyl)-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
CID 70664657
N-[(1-benzyl-3-methylpyrrolidin-3-yl)methyl]-2,2,2-trifluoroacetamide
CID 130485423
1-benzyl-3-fluoro-3-methylpiperidine
CID 136545779
1-benzyl-3-methylpiperidin-3-ol
CID 15283107
(3S)-1-benzyl-3-bromo-3-methylpiperidine
CID 97176093
1-benzyl-3-(2,3-dimethylphenyl)piperidin-3-ol;hydrochloride
CID 19095553

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[2-(difluoromethyl)-6-methylphenyl]ethyl]-3-methylpyrrolidine?
The IUPAC name of 1-benzyl-3-[2-[2-(difluoromethyl)-6-methylphenyl]ethyl]-3-methylpyrrolidine (CID 90960770) is 1-benzyl-3-[2-[2-(difluoromethyl)-6-methylphenyl]ethyl]-3-methylpyrrolidine.
What is the SMILES notation for 1-benzyl-3-[2-[2-(difluoromethyl)-6-methylphenyl]ethyl]-3-methylpyrrolidine?
The canonical SMILES for 1-benzyl-3-[2-[2-(difluoromethyl)-6-methylphenyl]ethyl]-3-methylpyrrolidine is Cc1cccc(C(F)F)c1CCC1(C)CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-[2-[2-(difluoromethyl)-6-methylphenyl]ethyl]-3-methylpyrrolidine?
The InChIKey is HLVLWLMFZXJGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N/c1-17-7-6-10-20(21(23)24)19(17)11-12-22(2)13-14-25(16-22)15-18-8-4-3-5-9-18/h3-10,21H,11-16H2,1-2H3.
What are the key properties of 1-benzyl-3-[2-[2-(difluoromethyl)-6-methylphenyl]ethyl]-3-methylpyrrolidine?
1-benzyl-3-[2-[2-(difluoromethyl)-6-methylphenyl]ethyl]-3-methylpyrrolidine has a molecular weight of 343.46 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[2-(difluoromethyl)-6-methylphenyl]ethyl]-3-methylpyrrolidine is sourced from PubChem (CID 90960770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).