(7R,8S)-8-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydronaphthalen-1-ol

C23H28FNO2 — CID 129145047

IUPAC(7R,8S)-8-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydronaphthalen-1-ol
SMILESC[C@@H]1CCc2cccc(O)c2[C@@H]1c1ccc(OCCN2CC(CF)C2)cc1
InChIInChI=1S/C23H28FNO2/c1-16-5-6-18-3-2-4-21(26)23(18)22(16)19-7-9-20(10-8-19)27-12-11-25-14-17(13-24)15-25/h2-4,7-10,16-17,22,26H,5-6,11-15H2,1H3/t16-,22+/m1/s1
InChIKeyFNGSVDTXWQMVET-ZHRRBRCNSA-N
MW369.48 g/mol
LogP4.39
Rot. Bonds6

About (7R,8S)-8-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydronaphthalen-1-ol

(7R,8S)-8-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydronaphthalen-1-ol (PubChem CID 129145047) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is (7R,8S)-8-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name(7R,8S)-8-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydronaphthalen-1-ol
PubChem CID129145047
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Name(7R,8S)-8-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydronaphthalen-1-ol
SMILESC[C@@H]1CCc2cccc(O)c2[C@@H]1c1ccc(OCCN2CC(CF)C2)cc1
InChIInChI=1S/C23H28FNO2/c1-16-5-6-18-3-2-4-21(26)23(18)22(16)19-7-9-20(10-8-19)27-12-11-25-14-17(13-24)15-25/h2-4,7-10,16-17,22,26H,5-6,11-15H2,1H3/t16-,22+/m1/s1
InChIKeyFNGSVDTXWQMVET-ZHRRBRCNSA-N
XLogP4.39
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,5-tetrahydro-2-benzazepin-7-ol
CID 134501688
2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-8-ol
CID 121410021
2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 145380067
4-[cyclohexylidene-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]phenol
CID 121427054
[(5S,6S)-5-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy-tri(propan-2-yl)silane
CID 140785161
(1R,3R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
CID 161080768
(3R,4S)-4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-7-ol
CID 171512176
2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one
CID 134502034
3-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-methoxy-4-methyl-2H-pyrano[2,3-b]pyridin-3-yl]phenol
CID 145193142
(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 161456411
5-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 121423248
(2S)-3-(2-ethoxy-3-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
CID 121410090

Frequently Asked Questions

What is the IUPAC name of (7R,8S)-8-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydronaphthalen-1-ol?
The IUPAC name of (7R,8S)-8-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydronaphthalen-1-ol (CID 129145047) is (7R,8S)-8-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydronaphthalen-1-ol.
What is the SMILES notation for (7R,8S)-8-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydronaphthalen-1-ol?
The canonical SMILES for (7R,8S)-8-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydronaphthalen-1-ol is C[C@@H]1CCc2cccc(O)c2[C@@H]1c1ccc(OCCN2CC(CF)C2)cc1.
What is the InChIKey of (7R,8S)-8-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydronaphthalen-1-ol?
The InChIKey is FNGSVDTXWQMVET-ZHRRBRCNSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-16-5-6-18-3-2-4-21(26)23(18)22(16)19-7-9-20(10-8-19)27-12-11-25-14-17(13-24)15-25/h2-4,7-10,16-17,22,26H,5-6,11-15H2,1H3/t16-,22+/m1/s1.
What are the key properties of (7R,8S)-8-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydronaphthalen-1-ol?
(7R,8S)-8-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydronaphthalen-1-ol has a molecular weight of 369.48 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S)-8-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 129145047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).