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

C14H19ClF3NO — CID 51354015

IUPAC(3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine;hydrochloride
SMILESCOc1cc(C(F)(F)F)ccc1[C@H]1CCNC[C@H]1C.Cl
InChIInChI=1S/C14H18F3NO.ClH/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;1H/t9-,11+;/m1./s1
InChIKeyYGTNPZKMZXIPBK-XQKZEKTMSA-N
MW309.76 g/mol
LogP3.85
Rot. Bonds2

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

(3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine;hydrochloride (PubChem CID 51354015) has the molecular formula C14H19ClF3NO and a molecular weight of 309.76 g/mol. Its IUPAC name is (3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine;hydrochloride
PubChem CID51354015
Molecular FormulaC14H19ClF3NO
Molecular Weight309.76 g/mol
Exact Mass309.11
IUPAC Name(3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine;hydrochloride
SMILESCOc1cc(C(F)(F)F)ccc1[C@H]1CCNC[C@H]1C.Cl
InChIInChI=1S/C14H18F3NO.ClH/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;1H/t9-,11+;/m1./s1
InChIKeyYGTNPZKMZXIPBK-XQKZEKTMSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 53.85
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;hydrochloride?
The IUPAC name of (3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine;hydrochloride (CID 51354015) is (3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine;hydrochloride.
What is the SMILES notation for (3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine;hydrochloride?
The canonical SMILES for (3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine;hydrochloride is COc1cc(C(F)(F)F)ccc1[C@H]1CCNC[C@H]1C.Cl.
What is the InChIKey of (3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine;hydrochloride?
The InChIKey is YGTNPZKMZXIPBK-XQKZEKTMSA-N. The full InChI is InChI=1S/C14H18F3NO.ClH/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;1H/t9-,11+;/m1./s1.
What are the key properties of (3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine;hydrochloride?
(3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine;hydrochloride has a molecular weight of 309.76 g/mol, XLogP of 3.85, 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;hydrochloride is sourced from PubChem (CID 51354015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).