(3S,4S)-3-methyl-4-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]piperidine

C16H22F3NO — CID 69227649

IUPAC(3S,4S)-3-methyl-4-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]piperidine
SMILESCC(C)Oc1ccc([C@H]2CCNC[C@H]2C)c(C(F)(F)F)c1
InChIInChI=1S/C16H22F3NO/c1-10(2)21-12-4-5-14(15(8-12)16(17,18)19)13-6-7-20-9-11(13)3/h4-5,8,10-11,13,20H,6-7,9H2,1-3H3/t11-,13+/m1/s1
InChIKeyMJAYLBIVMGGCDC-YPMHNXCESA-N
MW301.35 g/mol
LogP4.21
Rot. Bonds3

About (3S,4S)-3-methyl-4-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]piperidine

(3S,4S)-3-methyl-4-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]piperidine (PubChem CID 69227649) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is (3S,4S)-3-methyl-4-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name(3S,4S)-3-methyl-4-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]piperidine
PubChem CID69227649
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name(3S,4S)-3-methyl-4-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]piperidine
SMILESCC(C)Oc1ccc([C@H]2CCNC[C@H]2C)c(C(F)(F)F)c1
InChIInChI=1S/C16H22F3NO/c1-10(2)21-12-4-5-14(15(8-12)16(17,18)19)13-6-7-20-9-11(13)3/h4-5,8,10-11,13,20H,6-7,9H2,1-3H3/t11-,13+/m1/s1
InChIKeyMJAYLBIVMGGCDC-YPMHNXCESA-N
XLogP4.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-4-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of (3S,4S)-3-methyl-4-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]piperidine (CID 69227649) is (3S,4S)-3-methyl-4-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for (3S,4S)-3-methyl-4-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for (3S,4S)-3-methyl-4-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]piperidine is CC(C)Oc1ccc([C@H]2CCNC[C@H]2C)c(C(F)(F)F)c1.
What is the InChIKey of (3S,4S)-3-methyl-4-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]piperidine?
The InChIKey is MJAYLBIVMGGCDC-YPMHNXCESA-N. The full InChI is InChI=1S/C16H22F3NO/c1-10(2)21-12-4-5-14(15(8-12)16(17,18)19)13-6-7-20-9-11(13)3/h4-5,8,10-11,13,20H,6-7,9H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of (3S,4S)-3-methyl-4-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]piperidine?
(3S,4S)-3-methyl-4-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]piperidine has a molecular weight of 301.35 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-4-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 69227649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).