5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile

C10H8BrF2NO2 — CID 107140527

IUPAC5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile
SMILESCOc1ccc(C(O)C(F)(F)Br)cc1C#N
InChIInChI=1S/C10H8BrF2NO2/c1-16-8-3-2-6(4-7(8)5-14)9(15)10(11,12)13/h2-4,9,15H,1H3
InChIKeyIQOAZMDJJKICCX-UHFFFAOYSA-N
MW292.08 g/mol
LogP2.59
Rot. Bonds3

About 5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile

5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile (PubChem CID 107140527) has the molecular formula C10H8BrF2NO2 and a molecular weight of 292.08 g/mol. Its IUPAC name is 5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile
PubChem CID107140527
Molecular FormulaC10H8BrF2NO2
Molecular Weight292.08 g/mol
Exact Mass290.97
IUPAC Name5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile
SMILESCOc1ccc(C(O)C(F)(F)Br)cc1C#N
InChIInChI=1S/C10H8BrF2NO2/c1-16-8-3-2-6(4-7(8)5-14)9(15)10(11,12)13/h2-4,9,15H,1H3
InChIKeyIQOAZMDJJKICCX-UHFFFAOYSA-N
XLogP2.59
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.08
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol
CID 107140464
2-methoxy-5-pentan-3-ylbenzonitrile
CID 117291789
5-(1-chloroethyl)-2-methoxybenzonitrile
CID 86111325
5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile
CID 65340727
5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile
CID 171881743
CID 66699527
CID 66699527
4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899660
3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid
CID 84787331
5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile
CID 65340823
(3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate
CID 102621216
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255034

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile?
The IUPAC name of 5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile (CID 107140527) is 5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile.
What is the SMILES notation for 5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile?
The canonical SMILES for 5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile is COc1ccc(C(O)C(F)(F)Br)cc1C#N.
What is the InChIKey of 5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile?
The InChIKey is IQOAZMDJJKICCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2NO2/c1-16-8-3-2-6(4-7(8)5-14)9(15)10(11,12)13/h2-4,9,15H,1H3.
What are the key properties of 5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile?
5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile has a molecular weight of 292.08 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile is sourced from PubChem (CID 107140527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).