3-[(1R,2R,4S)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-hydroxycyclohexyl]phenol

C22H28FNO3 — CID 66606904

IUPAC3-[(1R,2R,4S)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-hydroxycyclohexyl]phenol
SMILESCN(C)C[C@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@]1(O)c1cccc(O)c1
InChIInChI=1S/C22H28FNO3/c1-24(2)14-18-13-21(27-15-16-6-8-19(23)9-7-16)10-11-22(18,26)17-4-3-5-20(25)12-17/h3-9,12,18,21,25-26H,10-11,13-15H2,1-2H3/t18-,21+,22+/m1/s1
InChIKeyFKSZYXIGNIPAFE-COPCDDAFSA-N
MW373.47 g/mol
LogP3.67
Rot. Bonds6

About 3-[(1R,2R,4S)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-hydroxycyclohexyl]phenol

3-[(1R,2R,4S)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-hydroxycyclohexyl]phenol (PubChem CID 66606904) has the molecular formula C22H28FNO3 and a molecular weight of 373.47 g/mol. Its IUPAC name is 3-[(1R,2R,4S)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-hydroxycyclohexyl]phenol.

Molecular Properties

Compound Name3-[(1R,2R,4S)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-hydroxycyclohexyl]phenol
PubChem CID66606904
Molecular FormulaC22H28FNO3
Molecular Weight373.47 g/mol
Exact Mass373.21
IUPAC Name3-[(1R,2R,4S)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-hydroxycyclohexyl]phenol
SMILESCN(C)C[C@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@]1(O)c1cccc(O)c1
InChIInChI=1S/C22H28FNO3/c1-24(2)14-18-13-21(27-15-16-6-8-19(23)9-7-16)10-11-22(18,26)17-4-3-5-20(25)12-17/h3-9,12,18,21,25-26H,10-11,13-15H2,1-2H3/t18-,21+,22+/m1/s1
InChIKeyFKSZYXIGNIPAFE-COPCDDAFSA-N
XLogP3.67
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,4S)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-hydroxycyclohexyl]phenol?
The IUPAC name of 3-[(1R,2R,4S)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-hydroxycyclohexyl]phenol (CID 66606904) is 3-[(1R,2R,4S)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-hydroxycyclohexyl]phenol.
What is the SMILES notation for 3-[(1R,2R,4S)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-hydroxycyclohexyl]phenol?
The canonical SMILES for 3-[(1R,2R,4S)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-hydroxycyclohexyl]phenol is CN(C)C[C@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@]1(O)c1cccc(O)c1.
What is the InChIKey of 3-[(1R,2R,4S)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-hydroxycyclohexyl]phenol?
The InChIKey is FKSZYXIGNIPAFE-COPCDDAFSA-N. The full InChI is InChI=1S/C22H28FNO3/c1-24(2)14-18-13-21(27-15-16-6-8-19(23)9-7-16)10-11-22(18,26)17-4-3-5-20(25)12-17/h3-9,12,18,21,25-26H,10-11,13-15H2,1-2H3/t18-,21+,22+/m1/s1.
What are the key properties of 3-[(1R,2R,4S)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-hydroxycyclohexyl]phenol?
3-[(1R,2R,4S)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-hydroxycyclohexyl]phenol has a molecular weight of 373.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,4S)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-hydroxycyclohexyl]phenol is sourced from PubChem (CID 66606904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).