(5S)-3,5-dimethyl-2-(2,4,5-trifluorophenyl)morpholine;hydrochloride

C12H15ClF3NO — CID 67655985

IUPAC(5S)-3,5-dimethyl-2-(2,4,5-trifluorophenyl)morpholine;hydrochloride
SMILESCC1N[C@@H](C)COC1c1cc(F)c(F)cc1F.Cl
InChIInChI=1S/C12H14F3NO.ClH/c1-6-5-17-12(7(2)16-6)8-3-10(14)11(15)4-9(8)13;/h3-4,6-7,12,16H,5H2,1-2H3;1H/t6-,7?,12?;/m0./s1
InChIKeyIBQLURBCQRSZLQ-SMUNXBNLSA-N
MW281.71 g/mol
LogP2.96
Rot. Bonds1

About (5S)-3,5-dimethyl-2-(2,4,5-trifluorophenyl)morpholine;hydrochloride

(5S)-3,5-dimethyl-2-(2,4,5-trifluorophenyl)morpholine;hydrochloride (PubChem CID 67655985) has the molecular formula C12H15ClF3NO and a molecular weight of 281.71 g/mol. Its IUPAC name is (5S)-3,5-dimethyl-2-(2,4,5-trifluorophenyl)morpholine;hydrochloride.

Molecular Properties

Compound Name(5S)-3,5-dimethyl-2-(2,4,5-trifluorophenyl)morpholine;hydrochloride
PubChem CID67655985
Molecular FormulaC12H15ClF3NO
Molecular Weight281.71 g/mol
Exact Mass281.08
IUPAC Name(5S)-3,5-dimethyl-2-(2,4,5-trifluorophenyl)morpholine;hydrochloride
SMILESCC1N[C@@H](C)COC1c1cc(F)c(F)cc1F.Cl
InChIInChI=1S/C12H14F3NO.ClH/c1-6-5-17-12(7(2)16-6)8-3-10(14)11(15)4-9(8)13;/h3-4,6-7,12,16H,5H2,1-2H3;1H/t6-,7?,12?;/m0./s1
InChIKeyIBQLURBCQRSZLQ-SMUNXBNLSA-N
XLogP2.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.71
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3,5-dimethyl-2-(2,4,5-trifluorophenyl)morpholine;hydrochloride?
The IUPAC name of (5S)-3,5-dimethyl-2-(2,4,5-trifluorophenyl)morpholine;hydrochloride (CID 67655985) is (5S)-3,5-dimethyl-2-(2,4,5-trifluorophenyl)morpholine;hydrochloride.
What is the SMILES notation for (5S)-3,5-dimethyl-2-(2,4,5-trifluorophenyl)morpholine;hydrochloride?
The canonical SMILES for (5S)-3,5-dimethyl-2-(2,4,5-trifluorophenyl)morpholine;hydrochloride is CC1N[C@@H](C)COC1c1cc(F)c(F)cc1F.Cl.
What is the InChIKey of (5S)-3,5-dimethyl-2-(2,4,5-trifluorophenyl)morpholine;hydrochloride?
The InChIKey is IBQLURBCQRSZLQ-SMUNXBNLSA-N. The full InChI is InChI=1S/C12H14F3NO.ClH/c1-6-5-17-12(7(2)16-6)8-3-10(14)11(15)4-9(8)13;/h3-4,6-7,12,16H,5H2,1-2H3;1H/t6-,7?,12?;/m0./s1.
What are the key properties of (5S)-3,5-dimethyl-2-(2,4,5-trifluorophenyl)morpholine;hydrochloride?
(5S)-3,5-dimethyl-2-(2,4,5-trifluorophenyl)morpholine;hydrochloride has a molecular weight of 281.71 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,5-dimethyl-2-(2,4,5-trifluorophenyl)morpholine;hydrochloride is sourced from PubChem (CID 67655985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).