(3S)-1-propyl-3-[3-(2,2,2-trifluoroethoxy)phenyl]piperidine

C16H22F3NO — CID 10380129

IUPAC(3S)-1-propyl-3-[3-(2,2,2-trifluoroethoxy)phenyl]piperidine
SMILESCCCN1CCC[C@@H](c2cccc(OCC(F)(F)F)c2)C1
InChIInChI=1S/C16H22F3NO/c1-2-8-20-9-4-6-14(11-20)13-5-3-7-15(10-13)21-12-16(17,18)19/h3,5,7,10,14H,2,4,6,8-9,11-12H2,1H3/t14-/m1/s1
InChIKeyRMFLBNXQMNGIHR-CQSZACIVSA-N
MW301.35 g/mol
LogP4.22
Rot. Bonds5

About (3S)-1-propyl-3-[3-(2,2,2-trifluoroethoxy)phenyl]piperidine

(3S)-1-propyl-3-[3-(2,2,2-trifluoroethoxy)phenyl]piperidine (PubChem CID 10380129) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is (3S)-1-propyl-3-[3-(2,2,2-trifluoroethoxy)phenyl]piperidine.

Molecular Properties

Compound Name(3S)-1-propyl-3-[3-(2,2,2-trifluoroethoxy)phenyl]piperidine
PubChem CID10380129
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name(3S)-1-propyl-3-[3-(2,2,2-trifluoroethoxy)phenyl]piperidine
SMILESCCCN1CCC[C@@H](c2cccc(OCC(F)(F)F)c2)C1
InChIInChI=1S/C16H22F3NO/c1-2-8-20-9-4-6-14(11-20)13-5-3-7-15(10-13)21-12-16(17,18)19/h3,5,7,10,14H,2,4,6,8-9,11-12H2,1H3/t14-/m1/s1
InChIKeyRMFLBNXQMNGIHR-CQSZACIVSA-N
XLogP4.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-propyl-3-[3-(2,2,2-trifluoroethoxy)phenyl]piperidine?
The IUPAC name of (3S)-1-propyl-3-[3-(2,2,2-trifluoroethoxy)phenyl]piperidine (CID 10380129) is (3S)-1-propyl-3-[3-(2,2,2-trifluoroethoxy)phenyl]piperidine.
What is the SMILES notation for (3S)-1-propyl-3-[3-(2,2,2-trifluoroethoxy)phenyl]piperidine?
The canonical SMILES for (3S)-1-propyl-3-[3-(2,2,2-trifluoroethoxy)phenyl]piperidine is CCCN1CCC[C@@H](c2cccc(OCC(F)(F)F)c2)C1.
What is the InChIKey of (3S)-1-propyl-3-[3-(2,2,2-trifluoroethoxy)phenyl]piperidine?
The InChIKey is RMFLBNXQMNGIHR-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-2-8-20-9-4-6-14(11-20)13-5-3-7-15(10-13)21-12-16(17,18)19/h3,5,7,10,14H,2,4,6,8-9,11-12H2,1H3/t14-/m1/s1.
What are the key properties of (3S)-1-propyl-3-[3-(2,2,2-trifluoroethoxy)phenyl]piperidine?
(3S)-1-propyl-3-[3-(2,2,2-trifluoroethoxy)phenyl]piperidine has a molecular weight of 301.35 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-propyl-3-[3-(2,2,2-trifluoroethoxy)phenyl]piperidine is sourced from PubChem (CID 10380129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).