(1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol

C16H22BrF2NO3 — CID 97347438

IUPAC(1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol
SMILESCOc1cc(CN2CCC[C@@H]([C@@H](C)O)C2)cc(Br)c1OC(F)F
InChIInChI=1S/C16H22BrF2NO3/c1-10(21)12-4-3-5-20(9-12)8-11-6-13(17)15(23-16(18)19)14(7-11)22-2/h6-7,10,12,16,21H,3-5,8-9H2,1-2H3/t10-,12-/m1/s1
InChIKeyVWSKEIQOCBJHMX-ZYHUDNBSSA-N
MW394.26 g/mol
LogP3.65
Rot. Bonds6

About (1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol

(1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol (PubChem CID 97347438) has the molecular formula C16H22BrF2NO3 and a molecular weight of 394.26 g/mol. Its IUPAC name is (1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol
PubChem CID97347438
Molecular FormulaC16H22BrF2NO3
Molecular Weight394.26 g/mol
Exact Mass393.08
IUPAC Name(1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol
SMILESCOc1cc(CN2CCC[C@@H]([C@@H](C)O)C2)cc(Br)c1OC(F)F
InChIInChI=1S/C16H22BrF2NO3/c1-10(21)12-4-3-5-20(9-12)8-11-6-13(17)15(23-16(18)19)14(7-11)22-2/h6-7,10,12,16,21H,3-5,8-9H2,1-2H3/t10-,12-/m1/s1
InChIKeyVWSKEIQOCBJHMX-ZYHUDNBSSA-N
XLogP3.65
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol with MolForge

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Related Compounds

2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol
CID 110022595
1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3,3-dimethylpiperidin-4-amine
CID 120781565
1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-ol
CID 2838185
[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methanamine
CID 43622273
N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 78895498
(2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol
CID 110905821
2-bromo-4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methoxyphenol
CID 30842642
1-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]-3-methylpiperidine
CID 171369466
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2-bromo-6-methoxyphenol
CID 82964358
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65053978
N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]ethanamine
CID 43622358
(3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 783278

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol?
The IUPAC name of (1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol (CID 97347438) is (1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol.
What is the SMILES notation for (1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol?
The canonical SMILES for (1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol is COc1cc(CN2CCC[C@@H]([C@@H](C)O)C2)cc(Br)c1OC(F)F.
What is the InChIKey of (1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol?
The InChIKey is VWSKEIQOCBJHMX-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H22BrF2NO3/c1-10(21)12-4-3-5-20(9-12)8-11-6-13(17)15(23-16(18)19)14(7-11)22-2/h6-7,10,12,16,21H,3-5,8-9H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of (1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol?
(1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol has a molecular weight of 394.26 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol is sourced from PubChem (CID 97347438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).