(1R)-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanol

C13H18FNO2 — CID 78941064

IUPAC(1R)-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanol
SMILESC[C@@H](O)c1ccc(N2CCCOCC2)c(F)c1
InChIInChI=1S/C13H18FNO2/c1-10(16)11-3-4-13(12(14)9-11)15-5-2-7-17-8-6-15/h3-4,9-10,16H,2,5-8H2,1H3/t10-/m1/s1
InChIKeyQUXJEOTZFQJPNL-SNVBAGLBSA-N
MW239.29 g/mol
LogP2.11
Rot. Bonds2

About (1R)-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanol

(1R)-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanol (PubChem CID 78941064) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is (1R)-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanol
PubChem CID78941064
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name(1R)-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanol
SMILESC[C@@H](O)c1ccc(N2CCCOCC2)c(F)c1
InChIInChI=1S/C13H18FNO2/c1-10(16)11-3-4-13(12(14)9-11)15-5-2-7-17-8-6-15/h3-4,9-10,16H,2,5-8H2,1H3/t10-/m1/s1
InChIKeyQUXJEOTZFQJPNL-SNVBAGLBSA-N
XLogP2.11
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluoro-4-propan-2-ylphenyl)morpholine
CID 59216821
N-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine
CID 62974667
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 43505896
(1S)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939132
(1R)-1-[4-(1,4-oxazepan-4-yl)phenyl]ethanol
CID 78941068
(1R)-1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]ethanol
CID 78946729
(1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]ethanol
CID 78941148
1-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperidin-4-ol
CID 43506027
3-(3-fluoro-4-morpholin-4-ylphenyl)butan-1-amine
CID 117384370
1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine
CID 63795074
1-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperidin-4-yl]ethanol
CID 106836510
2-[[(1R)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethyl]amino]ethanol
CID 29038908

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanol?
The IUPAC name of (1R)-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanol (CID 78941064) is (1R)-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanol?
The canonical SMILES for (1R)-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanol is C[C@@H](O)c1ccc(N2CCCOCC2)c(F)c1.
What is the InChIKey of (1R)-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanol?
The InChIKey is QUXJEOTZFQJPNL-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-10(16)11-3-4-13(12(14)9-11)15-5-2-7-17-8-6-15/h3-4,9-10,16H,2,5-8H2,1H3/t10-/m1/s1.
What are the key properties of (1R)-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanol?
(1R)-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanol has a molecular weight of 239.29 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanol is sourced from PubChem (CID 78941064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).