(1R,2R)-1-cyclohexyl-1-(4-fluorophenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-ol

C25H33FNO2+ — CID 1399047

IUPAC(1R,2R)-1-cyclohexyl-1-(4-fluorophenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-ol
SMILESO[C@](c1ccc(F)cc1)(C1CCCCC1)[C@@H](C[NH+]1CCOCC1)c1ccccc1
InChIInChI=1S/C25H32FNO2/c26-23-13-11-22(12-14-23)25(28,21-9-5-2-6-10-21)24(20-7-3-1-4-8-20)19-27-15-17-29-18-16-27/h1,3-4,7-8,11-14,21,24,28H,2,5-6,9-10,15-19H2/p+1/t24-,25-/m0/s1
InChIKeyKIELZMVDBJNNDM-DQEYMECFSA-O
MW398.54 g/mol
LogP3.29
Rot. Bonds6

About (1R,2R)-1-cyclohexyl-1-(4-fluorophenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-ol

(1R,2R)-1-cyclohexyl-1-(4-fluorophenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-ol (PubChem CID 1399047) has the molecular formula C25H33FNO2+ and a molecular weight of 398.54 g/mol. Its IUPAC name is (1R,2R)-1-cyclohexyl-1-(4-fluorophenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R,2R)-1-cyclohexyl-1-(4-fluorophenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-ol
PubChem CID1399047
Molecular FormulaC25H33FNO2+
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name(1R,2R)-1-cyclohexyl-1-(4-fluorophenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-ol
SMILESO[C@](c1ccc(F)cc1)(C1CCCCC1)[C@@H](C[NH+]1CCOCC1)c1ccccc1
InChIInChI=1S/C25H32FNO2/c26-23-13-11-22(12-14-23)25(28,21-9-5-2-6-10-21)24(20-7-3-1-4-8-20)19-27-15-17-29-18-16-27/h1,3-4,7-8,11-14,21,24,28H,2,5-6,9-10,15-19H2/p+1/t24-,25-/m0/s1
InChIKeyKIELZMVDBJNNDM-DQEYMECFSA-O
XLogP3.29
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-cyclohexyl-1-(4-fluorophenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-ol?
The IUPAC name of (1R,2R)-1-cyclohexyl-1-(4-fluorophenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-ol (CID 1399047) is (1R,2R)-1-cyclohexyl-1-(4-fluorophenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-ol.
What is the SMILES notation for (1R,2R)-1-cyclohexyl-1-(4-fluorophenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-ol?
The canonical SMILES for (1R,2R)-1-cyclohexyl-1-(4-fluorophenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-ol is O[C@](c1ccc(F)cc1)(C1CCCCC1)[C@@H](C[NH+]1CCOCC1)c1ccccc1.
What is the InChIKey of (1R,2R)-1-cyclohexyl-1-(4-fluorophenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-ol?
The InChIKey is KIELZMVDBJNNDM-DQEYMECFSA-O. The full InChI is InChI=1S/C25H32FNO2/c26-23-13-11-22(12-14-23)25(28,21-9-5-2-6-10-21)24(20-7-3-1-4-8-20)19-27-15-17-29-18-16-27/h1,3-4,7-8,11-14,21,24,28H,2,5-6,9-10,15-19H2/p+1/t24-,25-/m0/s1.
What are the key properties of (1R,2R)-1-cyclohexyl-1-(4-fluorophenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-ol?
(1R,2R)-1-cyclohexyl-1-(4-fluorophenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-ol has a molecular weight of 398.54 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-cyclohexyl-1-(4-fluorophenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-ol is sourced from PubChem (CID 1399047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).