(S)-(3-fluorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride

C13H17ClFNO — CID 163219241

IUPAC(S)-(3-fluorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride
SMILESCC12CC(C1)[C@@H]([C@@H](O)c1cccc(F)c1)N2.Cl
InChIInChI=1S/C13H16FNO.ClH/c1-13-6-9(7-13)11(15-13)12(16)8-3-2-4-10(14)5-8;/h2-5,9,11-12,15-16H,6-7H2,1H3;1H/t9?,11-,12-,13?;/m0./s1
InChIKeyRCGAZMWFMXKOSW-ROAKWDAVSA-N
MW257.74 g/mol
LogP2.42
Rot. Bonds2

About (S)-(3-fluorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride

(S)-(3-fluorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride (PubChem CID 163219241) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is (S)-(3-fluorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride.

Molecular Properties

Compound Name(S)-(3-fluorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride
PubChem CID163219241
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name(S)-(3-fluorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride
SMILESCC12CC(C1)[C@@H]([C@@H](O)c1cccc(F)c1)N2.Cl
InChIInChI=1S/C13H16FNO.ClH/c1-13-6-9(7-13)11(15-13)12(16)8-3-2-4-10(14)5-8;/h2-5,9,11-12,15-16H,6-7H2,1H3;1H/t9?,11-,12-,13?;/m0./s1
InChIKeyRCGAZMWFMXKOSW-ROAKWDAVSA-N
XLogP2.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (S)-(3-fluorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride with MolForge

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Related Compounds

(R)-(3-chlorophenyl)-[(3R)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride
CID 163219237
(S)-(3-chlorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol
CID 163219268
(R)-(4,4-dimethylazetidin-2-yl)-(3-fluorophenyl)methanol;hydrochloride
CID 155126943
(4,4-dimethylazetidin-2-yl)-(3-fluorophenyl)methanol
CID 155134327
(S)-(6,6-dimethylpiperidin-2-yl)-(3-fluorophenyl)methanol
CID 155127031
(4R)-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylic acid
CID 155127088
(S)-(3-fluorophenyl)-[(6S)-spiro[2.4]heptan-6-yl]methanol
CID 165040005
(2,2-dimethylcyclopentyl)-(3-fluorophenyl)methanol
CID 107191966
(R)-(3-fluorophenyl)-[(2S,5R)-5-propylpyrrolidin-2-yl]methanol;hydrochloride
CID 138473458
ethane;(3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 142546484
N-[1-(3-fluorophenyl)propyl]-2,2-dimethylcyclopropan-1-amine
CID 114871515
(S)-(3-fluorophenyl)-[(2R,5R)-5-propylpyrrolidin-2-yl]methanol
CID 138473395

Frequently Asked Questions

What is the IUPAC name of (S)-(3-fluorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride?
The IUPAC name of (S)-(3-fluorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride (CID 163219241) is (S)-(3-fluorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride.
What is the SMILES notation for (S)-(3-fluorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride?
The canonical SMILES for (S)-(3-fluorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride is CC12CC(C1)[C@@H]([C@@H](O)c1cccc(F)c1)N2.Cl.
What is the InChIKey of (S)-(3-fluorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride?
The InChIKey is RCGAZMWFMXKOSW-ROAKWDAVSA-N. The full InChI is InChI=1S/C13H16FNO.ClH/c1-13-6-9(7-13)11(15-13)12(16)8-3-2-4-10(14)5-8;/h2-5,9,11-12,15-16H,6-7H2,1H3;1H/t9?,11-,12-,13?;/m0./s1.
What are the key properties of (S)-(3-fluorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride?
(S)-(3-fluorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride has a molecular weight of 257.74 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3-fluorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride is sourced from PubChem (CID 163219241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).