2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol

C17H22FNO — CID 166329799

IUPAC2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol
SMILESOC(CN1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1)c1cccc(F)c1
InChIInChI=1S/C17H22FNO/c18-14-3-1-2-13(7-14)17(20)10-19-8-15-11-4-5-12(6-11)16(15)9-19/h1-3,7,11-12,15-17,20H,4-6,8-10H2/t11-,12+,15-,16+,17?
InChIKeyVNSLFSZSZSPSEF-WBQAGZKKSA-N
MW275.37 g/mol
LogP2.84
Rot. Bonds3

About 2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol

2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol (PubChem CID 166329799) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol
PubChem CID166329799
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol
SMILESOC(CN1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1)c1cccc(F)c1
InChIInChI=1S/C17H22FNO/c18-14-3-1-2-13(7-14)17(20)10-19-8-15-11-4-5-12(6-11)16(15)9-19/h1-3,7,11-12,15-17,20H,4-6,8-10H2/t11-,12+,15-,16+,17?
InChIKeyVNSLFSZSZSPSEF-WBQAGZKKSA-N
XLogP2.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol with MolForge

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Related Compounds

2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-1-(3-fluorophenyl)ethanol
CID 167893801
(1R)-1-(3-fluorophenyl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethanol
CID 95751068
(3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 144818592
3-(4-tert-butylpiperidin-1-yl)-1-(3-fluorophenyl)propan-1-ol
CID 62630321
(1S)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-1-(3-fluorophenyl)ethanol
CID 100846119
3-(4,4-dimethylpiperidin-1-yl)-1-(3-fluorophenyl)propan-1-ol
CID 55156133
4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one
CID 124733003
(1R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248169
3-[(1-ethylpiperidin-4-yl)-methylamino]-1-(3-fluorophenyl)propan-1-ol
CID 62630682
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 66371942
(1R)-1-(3-fluorophenyl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanol
CID 95623551
(1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol
CID 94380549

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol?
The IUPAC name of 2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol (CID 166329799) is 2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol.
What is the SMILES notation for 2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol?
The canonical SMILES for 2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol is OC(CN1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1)c1cccc(F)c1.
What is the InChIKey of 2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol?
The InChIKey is VNSLFSZSZSPSEF-WBQAGZKKSA-N. The full InChI is InChI=1S/C17H22FNO/c18-14-3-1-2-13(7-14)17(20)10-19-8-15-11-4-5-12(6-11)16(15)9-19/h1-3,7,11-12,15-17,20H,4-6,8-10H2/t11-,12+,15-,16+,17?.
What are the key properties of 2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol?
2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol has a molecular weight of 275.37 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol is sourced from PubChem (CID 166329799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).