(4-bromo-2,5-difluorophenyl)-(2-methyloxolan-3-yl)methanol

C12H13BrF2O2 — CID 79763696

IUPAC(4-bromo-2,5-difluorophenyl)-(2-methyloxolan-3-yl)methanol
SMILESCC1OCCC1C(O)c1cc(F)c(Br)cc1F
InChIInChI=1S/C12H13BrF2O2/c1-6-7(2-3-17-6)12(16)8-4-11(15)9(13)5-10(8)14/h4-7,12,16H,2-3H2,1H3
InChIKeyFJXYKEZYFATYDK-UHFFFAOYSA-N
MW307.13 g/mol
LogP3.19
Rot. Bonds2

About (4-bromo-2,5-difluorophenyl)-(2-methyloxolan-3-yl)methanol

(4-bromo-2,5-difluorophenyl)-(2-methyloxolan-3-yl)methanol (PubChem CID 79763696) has the molecular formula C12H13BrF2O2 and a molecular weight of 307.13 g/mol. Its IUPAC name is (4-bromo-2,5-difluorophenyl)-(2-methyloxolan-3-yl)methanol.

Molecular Properties

Compound Name(4-bromo-2,5-difluorophenyl)-(2-methyloxolan-3-yl)methanol
PubChem CID79763696
Molecular FormulaC12H13BrF2O2
Molecular Weight307.13 g/mol
Exact Mass306.01
IUPAC Name(4-bromo-2,5-difluorophenyl)-(2-methyloxolan-3-yl)methanol
SMILESCC1OCCC1C(O)c1cc(F)c(Br)cc1F
InChIInChI=1S/C12H13BrF2O2/c1-6-7(2-3-17-6)12(16)8-4-11(15)9(13)5-10(8)14/h4-7,12,16H,2-3H2,1H3
InChIKeyFJXYKEZYFATYDK-UHFFFAOYSA-N
XLogP3.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2-fluoro-4,5-dimethoxyphenyl)-(2-methyloxolan-3-yl)methanol
CID 79763153
(2-methyloxolan-3-yl)-(2,4,6-trifluorophenyl)methanol
CID 79763149
(2-fluorophenyl)-(2-methyloxolan-3-yl)methanol
CID 115781704
(2-bromo-4,5-dimethoxyphenyl)-(2-methyloxolan-3-yl)methanol
CID 79762979
(2,5-dibromothiophen-3-yl)-(2-methyloxolan-3-yl)methanol
CID 79762717
(3-bromo-5-chloro-2-methoxyphenyl)-(2-methyloxolan-3-yl)methanol
CID 79763146
(5-fluoro-2-methoxyphenyl)-(2-methyloxolan-3-yl)methanol
CID 79763340
(2,4-dimethylphenyl)-(2-methyloxolan-3-yl)methanol
CID 79762886
(2,3-dichlorophenyl)-(2-methyloxolan-3-yl)methanol
CID 115792974
2-[(4-bromo-2,5-difluorophenyl)-hydroxymethyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114512828
(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-3-yl)methanol
CID 81153940
(5-bromo-2-fluorophenyl)-(2-methyloxolan-3-yl)methanamine
CID 105011945

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,5-difluorophenyl)-(2-methyloxolan-3-yl)methanol?
The IUPAC name of (4-bromo-2,5-difluorophenyl)-(2-methyloxolan-3-yl)methanol (CID 79763696) is (4-bromo-2,5-difluorophenyl)-(2-methyloxolan-3-yl)methanol.
What is the SMILES notation for (4-bromo-2,5-difluorophenyl)-(2-methyloxolan-3-yl)methanol?
The canonical SMILES for (4-bromo-2,5-difluorophenyl)-(2-methyloxolan-3-yl)methanol is CC1OCCC1C(O)c1cc(F)c(Br)cc1F.
What is the InChIKey of (4-bromo-2,5-difluorophenyl)-(2-methyloxolan-3-yl)methanol?
The InChIKey is FJXYKEZYFATYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O2/c1-6-7(2-3-17-6)12(16)8-4-11(15)9(13)5-10(8)14/h4-7,12,16H,2-3H2,1H3.
What are the key properties of (4-bromo-2,5-difluorophenyl)-(2-methyloxolan-3-yl)methanol?
(4-bromo-2,5-difluorophenyl)-(2-methyloxolan-3-yl)methanol has a molecular weight of 307.13 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,5-difluorophenyl)-(2-methyloxolan-3-yl)methanol is sourced from PubChem (CID 79763696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).