(3S,4S)-4-(fluoromethyl)-1-(2-methoxyethyl)-3-methyl-3-(2-methylpropyl)piperidine

C14H28FNO — CID 178101673

IUPAC(3S,4S)-4-(fluoromethyl)-1-(2-methoxyethyl)-3-methyl-3-(2-methylpropyl)piperidine
SMILESCOCCN1CC[C@H](CF)[C@](C)(CC(C)C)C1
InChIInChI=1S/C14H28FNO/c1-12(2)9-14(3)11-16(7-8-17-4)6-5-13(14)10-15/h12-13H,5-11H2,1-4H3/t13-,14-/m1/s1
InChIKeyNGBPSJHTFXSORU-ZIAGYGMSSA-N
MW245.38 g/mol
LogP2.98
Rot. Bonds6

About (3S,4S)-4-(fluoromethyl)-1-(2-methoxyethyl)-3-methyl-3-(2-methylpropyl)piperidine

(3S,4S)-4-(fluoromethyl)-1-(2-methoxyethyl)-3-methyl-3-(2-methylpropyl)piperidine (PubChem CID 178101673) has the molecular formula C14H28FNO and a molecular weight of 245.38 g/mol. Its IUPAC name is (3S,4S)-4-(fluoromethyl)-1-(2-methoxyethyl)-3-methyl-3-(2-methylpropyl)piperidine.

Molecular Properties

Compound Name(3S,4S)-4-(fluoromethyl)-1-(2-methoxyethyl)-3-methyl-3-(2-methylpropyl)piperidine
PubChem CID178101673
Molecular FormulaC14H28FNO
Molecular Weight245.38 g/mol
Exact Mass245.22
IUPAC Name(3S,4S)-4-(fluoromethyl)-1-(2-methoxyethyl)-3-methyl-3-(2-methylpropyl)piperidine
SMILESCOCCN1CC[C@H](CF)[C@](C)(CC(C)C)C1
InChIInChI=1S/C14H28FNO/c1-12(2)9-14(3)11-16(7-8-17-4)6-5-13(14)10-15/h12-13H,5-11H2,1-4H3/t13-,14-/m1/s1
InChIKeyNGBPSJHTFXSORU-ZIAGYGMSSA-N
XLogP2.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(fluoromethyl)-1-(2-methoxyethyl)-3-methyl-3-(2-methylpropyl)piperidine?
The IUPAC name of (3S,4S)-4-(fluoromethyl)-1-(2-methoxyethyl)-3-methyl-3-(2-methylpropyl)piperidine (CID 178101673) is (3S,4S)-4-(fluoromethyl)-1-(2-methoxyethyl)-3-methyl-3-(2-methylpropyl)piperidine.
What is the SMILES notation for (3S,4S)-4-(fluoromethyl)-1-(2-methoxyethyl)-3-methyl-3-(2-methylpropyl)piperidine?
The canonical SMILES for (3S,4S)-4-(fluoromethyl)-1-(2-methoxyethyl)-3-methyl-3-(2-methylpropyl)piperidine is COCCN1CC[C@H](CF)[C@](C)(CC(C)C)C1.
What is the InChIKey of (3S,4S)-4-(fluoromethyl)-1-(2-methoxyethyl)-3-methyl-3-(2-methylpropyl)piperidine?
The InChIKey is NGBPSJHTFXSORU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H28FNO/c1-12(2)9-14(3)11-16(7-8-17-4)6-5-13(14)10-15/h12-13H,5-11H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-4-(fluoromethyl)-1-(2-methoxyethyl)-3-methyl-3-(2-methylpropyl)piperidine?
(3S,4S)-4-(fluoromethyl)-1-(2-methoxyethyl)-3-methyl-3-(2-methylpropyl)piperidine has a molecular weight of 245.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(fluoromethyl)-1-(2-methoxyethyl)-3-methyl-3-(2-methylpropyl)piperidine is sourced from PubChem (CID 178101673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).