1-benzyl-2-[(4-tert-butylcyclohexylidene)-fluoromethyl]pyrrolidine

C22H32FN — CID 132517286

IUPAC1-benzyl-2-[(4-tert-butylcyclohexylidene)-fluoromethyl]pyrrolidine
SMILESCC(C)(C)C1CCC(=C(F)C2CCCN2Cc2ccccc2)CC1
InChIInChI=1S/C22H32FN/c1-22(2,3)19-13-11-18(12-14-19)21(23)20-10-7-15-24(20)16-17-8-5-4-6-9-17/h4-6,8-9,19-20H,7,10-16H2,1-3H3/b21-18-
InChIKeyTWBNDGTZRNTDIZ-UZYVYHOESA-N
MW329.50 g/mol
LogP6.11
Rot. Bonds3

About 1-benzyl-2-[(4-tert-butylcyclohexylidene)-fluoromethyl]pyrrolidine

1-benzyl-2-[(4-tert-butylcyclohexylidene)-fluoromethyl]pyrrolidine (PubChem CID 132517286) has the molecular formula C22H32FN and a molecular weight of 329.50 g/mol. Its IUPAC name is 1-benzyl-2-[(4-tert-butylcyclohexylidene)-fluoromethyl]pyrrolidine.

Molecular Properties

Compound Name1-benzyl-2-[(4-tert-butylcyclohexylidene)-fluoromethyl]pyrrolidine
PubChem CID132517286
Molecular FormulaC22H32FN
Molecular Weight329.50 g/mol
Exact Mass329.25
IUPAC Name1-benzyl-2-[(4-tert-butylcyclohexylidene)-fluoromethyl]pyrrolidine
SMILESCC(C)(C)C1CCC(=C(F)C2CCCN2Cc2ccccc2)CC1
InChIInChI=1S/C22H32FN/c1-22(2,3)19-13-11-18(12-14-19)21(23)20-10-7-15-24(20)16-17-8-5-4-6-9-17/h4-6,8-9,19-20H,7,10-16H2,1-3H3/b21-18-
InChIKeyTWBNDGTZRNTDIZ-UZYVYHOESA-N
XLogP6.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.50
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(4-tert-butylcyclohexylidene)-fluoromethyl]pyrrolidine?
The IUPAC name of 1-benzyl-2-[(4-tert-butylcyclohexylidene)-fluoromethyl]pyrrolidine (CID 132517286) is 1-benzyl-2-[(4-tert-butylcyclohexylidene)-fluoromethyl]pyrrolidine.
What is the SMILES notation for 1-benzyl-2-[(4-tert-butylcyclohexylidene)-fluoromethyl]pyrrolidine?
The canonical SMILES for 1-benzyl-2-[(4-tert-butylcyclohexylidene)-fluoromethyl]pyrrolidine is CC(C)(C)C1CCC(=C(F)C2CCCN2Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-2-[(4-tert-butylcyclohexylidene)-fluoromethyl]pyrrolidine?
The InChIKey is TWBNDGTZRNTDIZ-UZYVYHOESA-N. The full InChI is InChI=1S/C22H32FN/c1-22(2,3)19-13-11-18(12-14-19)21(23)20-10-7-15-24(20)16-17-8-5-4-6-9-17/h4-6,8-9,19-20H,7,10-16H2,1-3H3/b21-18-.
What are the key properties of 1-benzyl-2-[(4-tert-butylcyclohexylidene)-fluoromethyl]pyrrolidine?
1-benzyl-2-[(4-tert-butylcyclohexylidene)-fluoromethyl]pyrrolidine has a molecular weight of 329.50 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(4-tert-butylcyclohexylidene)-fluoromethyl]pyrrolidine is sourced from PubChem (CID 132517286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).