3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile

C15H10BrF2NO2 — CID 107100113

IUPAC3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile
SMILESC[C@@H](O)c1ccc(C#N)cc1Oc1cc(Br)cc(F)c1F
InChIInChI=1S/C15H10BrF2NO2/c1-8(20)11-3-2-9(7-19)4-13(11)21-14-6-10(16)5-12(17)15(14)18/h2-6,8,20H,1H3/t8-/m1/s1
InChIKeyNQOCGRYDPGYLDO-MRVPVSSYSA-N
MW354.15 g/mol
LogP4.44
Rot. Bonds3

About 3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile

3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile (PubChem CID 107100113) has the molecular formula C15H10BrF2NO2 and a molecular weight of 354.15 g/mol. Its IUPAC name is 3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile
PubChem CID107100113
Molecular FormulaC15H10BrF2NO2
Molecular Weight354.15 g/mol
Exact Mass352.99
IUPAC Name3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile
SMILESC[C@@H](O)c1ccc(C#N)cc1Oc1cc(Br)cc(F)c1F
InChIInChI=1S/C15H10BrF2NO2/c1-8(20)11-3-2-9(7-19)4-13(11)21-14-6-10(16)5-12(17)15(14)18/h2-6,8,20H,1H3/t8-/m1/s1
InChIKeyNQOCGRYDPGYLDO-MRVPVSSYSA-N
XLogP4.44
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.15
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile
CID 107098253
3-(3-chloro-2-fluorophenoxy)-4-(1-hydroxyethyl)benzonitrile
CID 116689378
(1S)-1-[2-(5-bromo-2,3-difluorophenoxy)-5-fluoro-4-methylphenyl]ethanol
CID 107100172
1-[4-bromo-2-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine
CID 107099987
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
3-fluoro-4-[2-(1-hydroxyethyl)phenoxy]benzonitrile
CID 107666090
3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666030
(1R)-1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanol
CID 107100123
1-[4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanol
CID 107100098
(1R)-1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]ethanol
CID 107100127
1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]ethanol
CID 107100168
(1S)-1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]ethanol
CID 107100154

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile (CID 107100113) is 3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile is C[C@@H](O)c1ccc(C#N)cc1Oc1cc(Br)cc(F)c1F.
What is the InChIKey of 3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile?
The InChIKey is NQOCGRYDPGYLDO-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H10BrF2NO2/c1-8(20)11-3-2-9(7-19)4-13(11)21-14-6-10(16)5-12(17)15(14)18/h2-6,8,20H,1H3/t8-/m1/s1.
What are the key properties of 3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile?
3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile has a molecular weight of 354.15 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 107100113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).