(2S)-N,N-dimethyl-2-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyethanamine

C16H25F3N2O — CID 162602994

IUPAC(2S)-N,N-dimethyl-2-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyethanamine
SMILESCN(C)C[C@@H](OC1=CC=C(C(F)(F)F)CC1)[C@@H]1CCCNC1
InChIInChI=1S/C16H25F3N2O/c1-21(2)11-15(12-4-3-9-20-10-12)22-14-7-5-13(6-8-14)16(17,18)19/h5,7,12,15,20H,3-4,6,8-11H2,1-2H3/t12-,15-/m1/s1
InChIKeyOBMJVMMJWJPPJG-IUODEOHRSA-N
MW318.38 g/mol
LogP3.10
Rot. Bonds5

About (2S)-N,N-dimethyl-2-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyethanamine

(2S)-N,N-dimethyl-2-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyethanamine (PubChem CID 162602994) has the molecular formula C16H25F3N2O and a molecular weight of 318.38 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-2-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyethanamine.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-2-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyethanamine
PubChem CID162602994
Molecular FormulaC16H25F3N2O
Molecular Weight318.38 g/mol
Exact Mass318.19
IUPAC Name(2S)-N,N-dimethyl-2-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyethanamine
SMILESCN(C)C[C@@H](OC1=CC=C(C(F)(F)F)CC1)[C@@H]1CCCNC1
InChIInChI=1S/C16H25F3N2O/c1-21(2)11-15(12-4-3-9-20-10-12)22-14-7-5-13(6-8-14)16(17,18)19/h5,7,12,15,20H,3-4,6,8-11H2,1-2H3/t12-,15-/m1/s1
InChIKeyOBMJVMMJWJPPJG-IUODEOHRSA-N
XLogP3.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethyl-2-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyethanamine?
The IUPAC name of (2S)-N,N-dimethyl-2-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyethanamine (CID 162602994) is (2S)-N,N-dimethyl-2-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyethanamine.
What is the SMILES notation for (2S)-N,N-dimethyl-2-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyethanamine?
The canonical SMILES for (2S)-N,N-dimethyl-2-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyethanamine is CN(C)C[C@@H](OC1=CC=C(C(F)(F)F)CC1)[C@@H]1CCCNC1.
What is the InChIKey of (2S)-N,N-dimethyl-2-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyethanamine?
The InChIKey is OBMJVMMJWJPPJG-IUODEOHRSA-N. The full InChI is InChI=1S/C16H25F3N2O/c1-21(2)11-15(12-4-3-9-20-10-12)22-14-7-5-13(6-8-14)16(17,18)19/h5,7,12,15,20H,3-4,6,8-11H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of (2S)-N,N-dimethyl-2-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyethanamine?
(2S)-N,N-dimethyl-2-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyethanamine has a molecular weight of 318.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethyl-2-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyethanamine is sourced from PubChem (CID 162602994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).