(3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine

C14H18F3NO — CID 51354016

IUPAC(3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine
SMILESCOc1cc(C(F)(F)F)ccc1[C@H]1CCNC[C@H]1C
InChIInChI=1S/C14H18F3NO/c1-9-8-18-6-5-11(9)12-4-3-10(14(15,16)17)7-13(12)19-2/h3-4,7,9,11,18H,5-6,8H2,1-2H3/t9-,11+/m1/s1
InChIKeyCLCNIBXYTFLYKR-KOLCDFICSA-N
MW273.30 g/mol
LogP3.43
Rot. Bonds2

About (3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine

(3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine (PubChem CID 51354016) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is (3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine.

Molecular Properties

Compound Name(3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine
PubChem CID51354016
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name(3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine
SMILESCOc1cc(C(F)(F)F)ccc1[C@H]1CCNC[C@H]1C
InChIInChI=1S/C14H18F3NO/c1-9-8-18-6-5-11(9)12-4-3-10(14(15,16)17)7-13(12)19-2/h3-4,7,9,11,18H,5-6,8H2,1-2H3/t9-,11+/m1/s1
InChIKeyCLCNIBXYTFLYKR-KOLCDFICSA-N
XLogP3.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine?
The IUPAC name of (3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine (CID 51354016) is (3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine.
What is the SMILES notation for (3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine?
The canonical SMILES for (3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine is COc1cc(C(F)(F)F)ccc1[C@H]1CCNC[C@H]1C.
What is the InChIKey of (3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine?
The InChIKey is CLCNIBXYTFLYKR-KOLCDFICSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-9-8-18-6-5-11(9)12-4-3-10(14(15,16)17)7-13(12)19-2/h3-4,7,9,11,18H,5-6,8H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of (3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine?
(3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine has a molecular weight of 273.30 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine is sourced from PubChem (CID 51354016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).