1-[3-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol

C14H20FNO2 — CID 114059166

IUPAC1-[3-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol
SMILESCC1CN(c2c(F)cccc2C(C)O)CCCO1
InChIInChI=1S/C14H20FNO2/c1-10-9-16(7-4-8-18-10)14-12(11(2)17)5-3-6-13(14)15/h3,5-6,10-11,17H,4,7-9H2,1-2H3
InChIKeyLUBRHAQFRARALW-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.49
Rot. Bonds2

About 1-[3-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol

1-[3-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol (PubChem CID 114059166) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-[3-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[3-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol
PubChem CID114059166
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name1-[3-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol
SMILESCC1CN(c2c(F)cccc2C(C)O)CCCO1
InChIInChI=1S/C14H20FNO2/c1-10-9-16(7-4-8-18-10)14-12(11(2)17)5-3-6-13(14)15/h3,5-6,10-11,17H,4,7-9H2,1-2H3
InChIKeyLUBRHAQFRARALW-UHFFFAOYSA-N
XLogP2.49
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[3-fluoro-2-(3-methylpiperidin-1-yl)phenyl]ethanol
CID 114059063
1-[3-fluoro-2-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethanol
CID 114059212
1-[2-fluoro-6-(1-hydroxyethyl)phenyl]pyrrolidine-3,4-diol
CID 114059264
(1R)-1-[5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol
CID 63371801
1-[2-(2,5-dimethylmorpholin-4-yl)-3-fluorophenyl]ethanol
CID 114059102
(1R)-1-[3-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanol
CID 114059199
1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone
CID 62974493
1-[2-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]ethanol
CID 175324243
(1R)-1-[3-fluoro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]ethanol
CID 114059080
4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane
CID 55141737
(1R)-1-[2-(2-methyl-1,4-oxazepan-4-yl)-3-pyridinyl]ethanamine
CID 114056129
4-(6-fluoro-2-pyridinyl)-2-methyl-1,4-oxazepane
CID 62967987

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol?
The IUPAC name of 1-[3-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol (CID 114059166) is 1-[3-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol.
What is the SMILES notation for 1-[3-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol?
The canonical SMILES for 1-[3-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol is CC1CN(c2c(F)cccc2C(C)O)CCCO1.
What is the InChIKey of 1-[3-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol?
The InChIKey is LUBRHAQFRARALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-10-9-16(7-4-8-18-10)14-12(11(2)17)5-3-6-13(14)15/h3,5-6,10-11,17H,4,7-9H2,1-2H3.
What are the key properties of 1-[3-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol?
1-[3-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol has a molecular weight of 253.32 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol is sourced from PubChem (CID 114059166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).