(3S,4S)-4-(4-bromophenyl)-1-ethyl-3-fluoropiperidine

C13H17BrFN — CID 155413045

IUPAC(3S,4S)-4-(4-bromophenyl)-1-ethyl-3-fluoropiperidine
SMILESCCN1CC[C@@H](c2ccc(Br)cc2)[C@H](F)C1
InChIInChI=1S/C13H17BrFN/c1-2-16-8-7-12(13(15)9-16)10-3-5-11(14)6-4-10/h3-6,12-13H,2,7-9H2,1H3/t12-,13+/m0/s1
InChIKeyCWUSONPJLJNZTH-QWHCGFSZSA-N
MW286.19 g/mol
LogP3.60
Rot. Bonds2

About (3S,4S)-4-(4-bromophenyl)-1-ethyl-3-fluoropiperidine

(3S,4S)-4-(4-bromophenyl)-1-ethyl-3-fluoropiperidine (PubChem CID 155413045) has the molecular formula C13H17BrFN and a molecular weight of 286.19 g/mol. Its IUPAC name is (3S,4S)-4-(4-bromophenyl)-1-ethyl-3-fluoropiperidine.

Molecular Properties

Compound Name(3S,4S)-4-(4-bromophenyl)-1-ethyl-3-fluoropiperidine
PubChem CID155413045
Molecular FormulaC13H17BrFN
Molecular Weight286.19 g/mol
Exact Mass285.05
IUPAC Name(3S,4S)-4-(4-bromophenyl)-1-ethyl-3-fluoropiperidine
SMILESCCN1CC[C@@H](c2ccc(Br)cc2)[C@H](F)C1
InChIInChI=1S/C13H17BrFN/c1-2-16-8-7-12(13(15)9-16)10-3-5-11(14)6-4-10/h3-6,12-13H,2,7-9H2,1H3/t12-,13+/m0/s1
InChIKeyCWUSONPJLJNZTH-QWHCGFSZSA-N
XLogP3.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-bromophenyl)-1-ethyl-3-fluoropiperidine?
The IUPAC name of (3S,4S)-4-(4-bromophenyl)-1-ethyl-3-fluoropiperidine (CID 155413045) is (3S,4S)-4-(4-bromophenyl)-1-ethyl-3-fluoropiperidine.
What is the SMILES notation for (3S,4S)-4-(4-bromophenyl)-1-ethyl-3-fluoropiperidine?
The canonical SMILES for (3S,4S)-4-(4-bromophenyl)-1-ethyl-3-fluoropiperidine is CCN1CC[C@@H](c2ccc(Br)cc2)[C@H](F)C1.
What is the InChIKey of (3S,4S)-4-(4-bromophenyl)-1-ethyl-3-fluoropiperidine?
The InChIKey is CWUSONPJLJNZTH-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H17BrFN/c1-2-16-8-7-12(13(15)9-16)10-3-5-11(14)6-4-10/h3-6,12-13H,2,7-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of (3S,4S)-4-(4-bromophenyl)-1-ethyl-3-fluoropiperidine?
(3S,4S)-4-(4-bromophenyl)-1-ethyl-3-fluoropiperidine has a molecular weight of 286.19 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-bromophenyl)-1-ethyl-3-fluoropiperidine is sourced from PubChem (CID 155413045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).