1-[[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol

C15H21BrO3 — CID 79004930

IUPAC1-[[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol
SMILESC[C@H](O)c1cc(Br)ccc1OCC1(O)CCCCC1
InChIInChI=1S/C15H21BrO3/c1-11(17)13-9-12(16)5-6-14(13)19-10-15(18)7-3-2-4-8-15/h5-6,9,11,17-18H,2-4,7-8,10H2,1H3/t11-/m0/s1
InChIKeyOEZOZTSRCAPLNB-NSHDSACASA-N
MW329.23 g/mol
LogP3.58
Rot. Bonds4

About 1-[[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol

1-[[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol (PubChem CID 79004930) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is 1-[[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol
PubChem CID79004930
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name1-[[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol
SMILESC[C@H](O)c1cc(Br)ccc1OCC1(O)CCCCC1
InChIInChI=1S/C15H21BrO3/c1-11(17)13-9-12(16)5-6-14(13)19-10-15(18)7-3-2-4-8-15/h5-6,9,11,17-18H,2-4,7-8,10H2,1H3/t11-/m0/s1
InChIKeyOEZOZTSRCAPLNB-NSHDSACASA-N
XLogP3.58
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol
CID 102949274
1-[[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]methyl]cyclohexan-1-ol
CID 65213913
1-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]cyclopentan-1-ol
CID 65211126
1-[(2,4-dibromophenoxy)methyl]cyclohexan-1-ol
CID 65213548
[1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cycloheptyl]methanethiol
CID 115403065
1-[[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol
CID 65214061
1-[[2-[(1S)-1-hydroxyethyl]-5-methoxyphenoxy]methyl]cyclohexan-1-ol
CID 82001257
1-[[2-[(1S)-1-aminoethyl]-4-methylphenoxy]methyl]cyclohexan-1-ol
CID 79004887
(1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol
CID 79005339
1-[[5-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]cyclopentan-1-ol
CID 102947830
5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile
CID 62378839
(1R)-1-[5-bromo-2-(2-phenoxyethoxy)phenyl]ethanol
CID 63365910

Frequently Asked Questions

What is the IUPAC name of 1-[[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol?
The IUPAC name of 1-[[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol (CID 79004930) is 1-[[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol is C[C@H](O)c1cc(Br)ccc1OCC1(O)CCCCC1.
What is the InChIKey of 1-[[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol?
The InChIKey is OEZOZTSRCAPLNB-NSHDSACASA-N. The full InChI is InChI=1S/C15H21BrO3/c1-11(17)13-9-12(16)5-6-14(13)19-10-15(18)7-3-2-4-8-15/h5-6,9,11,17-18H,2-4,7-8,10H2,1H3/t11-/m0/s1.
What are the key properties of 1-[[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol?
1-[[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol has a molecular weight of 329.23 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol is sourced from PubChem (CID 79004930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).