4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile

C11H9BrF3NO2 — CID 64758305

IUPAC4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(Br)C(F)(F)F
InChIInChI=1S/C11H9BrF3NO2/c1-17-9-4-7(5-16)2-3-8(9)18-6-10(12)11(13,14)15/h2-4,10H,6H2,1H3
InChIKeyZBDQNKDLMCXIKB-UHFFFAOYSA-N
MW324.10 g/mol
LogP3.27
Rot. Bonds4

About 4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile

4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile (PubChem CID 64758305) has the molecular formula C11H9BrF3NO2 and a molecular weight of 324.10 g/mol. Its IUPAC name is 4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile
PubChem CID64758305
Molecular FormulaC11H9BrF3NO2
Molecular Weight324.10 g/mol
Exact Mass322.98
IUPAC Name4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(Br)C(F)(F)F
InChIInChI=1S/C11H9BrF3NO2/c1-17-9-4-7(5-16)2-3-8(9)18-6-10(12)11(13,14)15/h2-4,10H,6H2,1H3
InChIKeyZBDQNKDLMCXIKB-UHFFFAOYSA-N
XLogP3.27
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile
CID 107670354
1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone
CID 64759126
4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile
CID 21421199
4-[2-(2-fluorophenyl)-2-hydroxyethoxy]-3-methoxybenzonitrile
CID 110885092
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-(9-bromononoxy)-3-methoxybenzonitrile
CID 105343210
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile
CID 43166080
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
3-methoxy-4-(2-methylprop-2-enoxy)benzonitrile
CID 2972917
4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile?
The IUPAC name of 4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile (CID 64758305) is 4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile?
The canonical SMILES for 4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCC(Br)C(F)(F)F.
What is the InChIKey of 4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile?
The InChIKey is ZBDQNKDLMCXIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO2/c1-17-9-4-7(5-16)2-3-8(9)18-6-10(12)11(13,14)15/h2-4,10H,6H2,1H3.
What are the key properties of 4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile?
4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile has a molecular weight of 324.10 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile is sourced from PubChem (CID 64758305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).