(3S)-1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-3-fluoropyrrolidine

C17H23ClFN — CID 58458315

IUPAC(3S)-1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-3-fluoropyrrolidine
SMILESC=C(C(C)C)C(CN1CC[C@H](F)C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClFN/c1-12(2)13(3)17(11-20-9-8-16(19)10-20)14-4-6-15(18)7-5-14/h4-7,12,16-17H,3,8-11H2,1-2H3/t16-,17?/m0/s1
InChIKeyKTGWIIJOEZZNTO-BHWOMJMDSA-N
MW295.83 g/mol
LogP4.68
Rot. Bonds5

About (3S)-1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-3-fluoropyrrolidine

(3S)-1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-3-fluoropyrrolidine (PubChem CID 58458315) has the molecular formula C17H23ClFN and a molecular weight of 295.83 g/mol. Its IUPAC name is (3S)-1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-3-fluoropyrrolidine.

Molecular Properties

Compound Name(3S)-1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-3-fluoropyrrolidine
PubChem CID58458315
Molecular FormulaC17H23ClFN
Molecular Weight295.83 g/mol
Exact Mass295.15
IUPAC Name(3S)-1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-3-fluoropyrrolidine
SMILESC=C(C(C)C)C(CN1CC[C@H](F)C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClFN/c1-12(2)13(3)17(11-20-9-8-16(19)10-20)14-4-6-15(18)7-5-14/h4-7,12,16-17H,3,8-11H2,1-2H3/t16-,17?/m0/s1
InChIKeyKTGWIIJOEZZNTO-BHWOMJMDSA-N
XLogP4.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.83
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-3-fluoropyrrolidine?
The IUPAC name of (3S)-1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-3-fluoropyrrolidine (CID 58458315) is (3S)-1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-3-fluoropyrrolidine.
What is the SMILES notation for (3S)-1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-3-fluoropyrrolidine?
The canonical SMILES for (3S)-1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-3-fluoropyrrolidine is C=C(C(C)C)C(CN1CC[C@H](F)C1)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-3-fluoropyrrolidine?
The InChIKey is KTGWIIJOEZZNTO-BHWOMJMDSA-N. The full InChI is InChI=1S/C17H23ClFN/c1-12(2)13(3)17(11-20-9-8-16(19)10-20)14-4-6-15(18)7-5-14/h4-7,12,16-17H,3,8-11H2,1-2H3/t16-,17?/m0/s1.
What are the key properties of (3S)-1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-3-fluoropyrrolidine?
(3S)-1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-3-fluoropyrrolidine has a molecular weight of 295.83 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]-3-fluoropyrrolidine is sourced from PubChem (CID 58458315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).