2-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-3-methylbutanenitrile

C14H15BrFNO — CID 116875577

IUPAC2-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)C1(c2cc(Br)ccc2F)COC1
InChIInChI=1S/C14H15BrFNO/c1-9(2)12(6-17)14(7-18-8-14)11-5-10(15)3-4-13(11)16/h3-5,9,12H,7-8H2,1-2H3
InChIKeyASXHNWZHRABDGD-UHFFFAOYSA-N
MW312.18 g/mol
LogP3.65
Rot. Bonds3

About 2-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-3-methylbutanenitrile

2-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-3-methylbutanenitrile (PubChem CID 116875577) has the molecular formula C14H15BrFNO and a molecular weight of 312.18 g/mol. Its IUPAC name is 2-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-3-methylbutanenitrile
PubChem CID116875577
Molecular FormulaC14H15BrFNO
Molecular Weight312.18 g/mol
Exact Mass311.03
IUPAC Name2-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)C1(c2cc(Br)ccc2F)COC1
InChIInChI=1S/C14H15BrFNO/c1-9(2)12(6-17)14(7-18-8-14)11-5-10(15)3-4-13(11)16/h3-5,9,12H,7-8H2,1-2H3
InChIKeyASXHNWZHRABDGD-UHFFFAOYSA-N
XLogP3.65
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile
CID 116875560
3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]butan-1-amine
CID 116870231
3-(5-bromo-2-fluorophenyl)-3-chlorooxetane
CID 116876552
3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid
CID 116872169
1-[1-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]cyclobutyl]-N-methylmethanamine
CID 116874974
2-[3-(3,4-difluorophenyl)oxetan-3-yl]butanenitrile
CID 116875499
4-fluoro-3-(1-propan-2-ylcyclopropyl)benzonitrile
CID 176962886
3-(4-bromo-2-fluorophenyl)oxetan-3-amine
CID 155977887
3-(5-bromo-2-fluorophenyl)azetidin-3-ol
CID 79742267
2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile
CID 116875515
4-(5-bromo-2-fluorophenyl)-1-methylpiperidin-4-ol
CID 79742352
5-bromo-N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-fluoroaniline
CID 82963196

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-3-methylbutanenitrile (CID 116875577) is 2-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-3-methylbutanenitrile is CC(C)C(C#N)C1(c2cc(Br)ccc2F)COC1.
What is the InChIKey of 2-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-3-methylbutanenitrile?
The InChIKey is ASXHNWZHRABDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO/c1-9(2)12(6-17)14(7-18-8-14)11-5-10(15)3-4-13(11)16/h3-5,9,12H,7-8H2,1-2H3.
What are the key properties of 2-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-3-methylbutanenitrile?
2-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-3-methylbutanenitrile has a molecular weight of 312.18 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-3-methylbutanenitrile is sourced from PubChem (CID 116875577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).