2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile

C16H13BrFNO2 — CID 107906176

IUPAC2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile
SMILESC[C@H](O)c1ccc(Br)cc1OCc1cc(F)ccc1C#N
InChIInChI=1S/C16H13BrFNO2/c1-10(20)15-5-3-13(17)7-16(15)21-9-12-6-14(18)4-2-11(12)8-19/h2-7,10,20H,9H2,1H3/t10-/m0/s1
InChIKeyMFBLEAFVMUTPQJ-JTQLQIEISA-N
MW350.19 g/mol
LogP4.09
Rot. Bonds4

About 2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile

2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile (PubChem CID 107906176) has the molecular formula C16H13BrFNO2 and a molecular weight of 350.19 g/mol. Its IUPAC name is 2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile
PubChem CID107906176
Molecular FormulaC16H13BrFNO2
Molecular Weight350.19 g/mol
Exact Mass349.01
IUPAC Name2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile
SMILESC[C@H](O)c1ccc(Br)cc1OCc1cc(F)ccc1C#N
InChIInChI=1S/C16H13BrFNO2/c1-10(20)15-5-3-13(17)7-16(15)21-9-12-6-14(18)4-2-11(12)8-19/h2-7,10,20H,9H2,1H3/t10-/m0/s1
InChIKeyMFBLEAFVMUTPQJ-JTQLQIEISA-N
XLogP4.09
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanol
CID 102948136
4-bromo-2-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid
CID 64768322
2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906213
2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 63366051
4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 102949255
1-[4-bromo-2-[(2-fluorophenyl)methoxy]phenyl]ethanol
CID 102948307
1-[5-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanol
CID 102616484
4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 102948608
2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile
CID 107903266
(1R)-1-[4-bromo-2-[(4-bromo-2-chlorophenyl)methoxy]phenyl]ethanol
CID 102948801
(1S)-1-[2-[(2,4-difluorophenyl)methoxy]-4-fluorophenyl]ethanol
CID 63366143
3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile
CID 102948224

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile (CID 107906176) is 2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile is C[C@H](O)c1ccc(Br)cc1OCc1cc(F)ccc1C#N.
What is the InChIKey of 2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile?
The InChIKey is MFBLEAFVMUTPQJ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H13BrFNO2/c1-10(20)15-5-3-13(17)7-16(15)21-9-12-6-14(18)4-2-11(12)8-19/h2-7,10,20H,9H2,1H3/t10-/m0/s1.
What are the key properties of 2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile?
2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile has a molecular weight of 350.19 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107906176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).