[3-(aminomethyl)oxolan-3-yl]-(5-bromo-2-fluorophenyl)methanol

C12H15BrFNO2 — CID 79138152

IUPAC[3-(aminomethyl)oxolan-3-yl]-(5-bromo-2-fluorophenyl)methanol
SMILESNCC1(C(O)c2cc(Br)ccc2F)CCOC1
InChIInChI=1S/C12H15BrFNO2/c13-8-1-2-10(14)9(5-8)11(16)12(6-15)3-4-17-7-12/h1-2,5,11,16H,3-4,6-7,15H2
InChIKeyKOHKXCHFDCYXQF-UHFFFAOYSA-N
MW304.16 g/mol
LogP1.99
Rot. Bonds3

About [3-(aminomethyl)oxolan-3-yl]-(5-bromo-2-fluorophenyl)methanol

[3-(aminomethyl)oxolan-3-yl]-(5-bromo-2-fluorophenyl)methanol (PubChem CID 79138152) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is [3-(aminomethyl)oxolan-3-yl]-(5-bromo-2-fluorophenyl)methanol.

Molecular Properties

Compound Name[3-(aminomethyl)oxolan-3-yl]-(5-bromo-2-fluorophenyl)methanol
PubChem CID79138152
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Name[3-(aminomethyl)oxolan-3-yl]-(5-bromo-2-fluorophenyl)methanol
SMILESNCC1(C(O)c2cc(Br)ccc2F)CCOC1
InChIInChI=1S/C12H15BrFNO2/c13-8-1-2-10(14)9(5-8)11(16)12(6-15)3-4-17-7-12/h1-2,5,11,16H,3-4,6-7,15H2
InChIKeyKOHKXCHFDCYXQF-UHFFFAOYSA-N
XLogP1.99
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-amino-1-(3-bromo-4-fluorophenyl)ethan-1-ol hydrochloride
CID 137942941
(1S)-2-amino-1-(3-bromo-4-fluorophenyl)ethan-1-ol hydrochloride
CID 138040263
3-Amino-1-(4-bromo-2-fluorophenyl)propan-1-ol
CID 17788153
3-Amino-1-(2-bromo-4-fluorophenyl)propan-1-ol
CID 17788190
(1S)-2-amino-1-(5-bromo-2-fluorophenyl)ethan-1-ol
CID 28743401
3-Amino-1-(5-bromo-2-fluorophenyl)propan-1-ol
CID 65184403
3-Amino-1-(3-bromo-5-fluorophenyl)propan-1-ol
CID 65184859
(2R)-3-amino-2-(5-bromo-2-fluorophenyl)propane-1,2-diol
CID 68110228
3-Amino-2-(5-bromo-2-fluorophenyl)propane-1,2-diol
CID 68110229
2-Amino-1-(3-bromo-5-fluorophenyl)ethan-1-ol
CID 83714677
(3-Bromo-2-fluorophenyl)-(oxolan-3-yl)methanol
CID 106644380
3-Amino-1-(5-bromo-2-fluorophenyl)-4,4-difluorobutan-1-ol
CID 177742352

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)oxolan-3-yl]-(5-bromo-2-fluorophenyl)methanol?
The IUPAC name of [3-(aminomethyl)oxolan-3-yl]-(5-bromo-2-fluorophenyl)methanol (CID 79138152) is [3-(aminomethyl)oxolan-3-yl]-(5-bromo-2-fluorophenyl)methanol.
What is the SMILES notation for [3-(aminomethyl)oxolan-3-yl]-(5-bromo-2-fluorophenyl)methanol?
The canonical SMILES for [3-(aminomethyl)oxolan-3-yl]-(5-bromo-2-fluorophenyl)methanol is NCC1(C(O)c2cc(Br)ccc2F)CCOC1.
What is the InChIKey of [3-(aminomethyl)oxolan-3-yl]-(5-bromo-2-fluorophenyl)methanol?
The InChIKey is KOHKXCHFDCYXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c13-8-1-2-10(14)9(5-8)11(16)12(6-15)3-4-17-7-12/h1-2,5,11,16H,3-4,6-7,15H2.
What are the key properties of [3-(aminomethyl)oxolan-3-yl]-(5-bromo-2-fluorophenyl)methanol?
[3-(aminomethyl)oxolan-3-yl]-(5-bromo-2-fluorophenyl)methanol has a molecular weight of 304.16 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)oxolan-3-yl]-(5-bromo-2-fluorophenyl)methanol is sourced from PubChem (CID 79138152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).