(3S,4S)-3-(4-ethylphenyl)-4-(fluoromethyl)pyrrolidine

C13H18FN — CID 129493276

IUPAC(3S,4S)-3-(4-ethylphenyl)-4-(fluoromethyl)pyrrolidine
SMILESCCc1ccc([C@H]2CNC[C@H]2CF)cc1
InChIInChI=1S/C13H18FN/c1-2-10-3-5-11(6-4-10)13-9-15-8-12(13)7-14/h3-6,12-13,15H,2,7-9H2,1H3/t12-,13-/m1/s1
InChIKeyJIYFQIXUTRUHIN-CHWSQXEVSA-N
MW207.29 g/mol
LogP2.52
Rot. Bonds3

About (3S,4S)-3-(4-ethylphenyl)-4-(fluoromethyl)pyrrolidine

(3S,4S)-3-(4-ethylphenyl)-4-(fluoromethyl)pyrrolidine (PubChem CID 129493276) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is (3S,4S)-3-(4-ethylphenyl)-4-(fluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(3S,4S)-3-(4-ethylphenyl)-4-(fluoromethyl)pyrrolidine
PubChem CID129493276
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Name(3S,4S)-3-(4-ethylphenyl)-4-(fluoromethyl)pyrrolidine
SMILESCCc1ccc([C@H]2CNC[C@H]2CF)cc1
InChIInChI=1S/C13H18FN/c1-2-10-3-5-11(6-4-10)13-9-15-8-12(13)7-14/h3-6,12-13,15H,2,7-9H2,1H3/t12-,13-/m1/s1
InChIKeyJIYFQIXUTRUHIN-CHWSQXEVSA-N
XLogP2.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(4-ethylphenyl)-4-(fluoromethyl)pyrrolidine?
The IUPAC name of (3S,4S)-3-(4-ethylphenyl)-4-(fluoromethyl)pyrrolidine (CID 129493276) is (3S,4S)-3-(4-ethylphenyl)-4-(fluoromethyl)pyrrolidine.
What is the SMILES notation for (3S,4S)-3-(4-ethylphenyl)-4-(fluoromethyl)pyrrolidine?
The canonical SMILES for (3S,4S)-3-(4-ethylphenyl)-4-(fluoromethyl)pyrrolidine is CCc1ccc([C@H]2CNC[C@H]2CF)cc1.
What is the InChIKey of (3S,4S)-3-(4-ethylphenyl)-4-(fluoromethyl)pyrrolidine?
The InChIKey is JIYFQIXUTRUHIN-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H18FN/c1-2-10-3-5-11(6-4-10)13-9-15-8-12(13)7-14/h3-6,12-13,15H,2,7-9H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-3-(4-ethylphenyl)-4-(fluoromethyl)pyrrolidine?
(3S,4S)-3-(4-ethylphenyl)-4-(fluoromethyl)pyrrolidine has a molecular weight of 207.29 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(4-ethylphenyl)-4-(fluoromethyl)pyrrolidine is sourced from PubChem (CID 129493276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).