4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile

C11H11BrFNO — CID 107670360

IUPAC4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile
SMILESCC(CBr)COc1ccc(C#N)cc1F
InChIInChI=1S/C11H11BrFNO/c1-8(5-12)7-15-11-3-2-9(6-14)4-10(11)13/h2-4,8H,5,7H2,1H3
InChIKeySOYNNOAYIFDNTC-UHFFFAOYSA-N
MW272.12 g/mol
LogP3.11
Rot. Bonds4

About 4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile

4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile (PubChem CID 107670360) has the molecular formula C11H11BrFNO and a molecular weight of 272.12 g/mol. Its IUPAC name is 4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile
PubChem CID107670360
Molecular FormulaC11H11BrFNO
Molecular Weight272.12 g/mol
Exact Mass271.00
IUPAC Name4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile
SMILESCC(CBr)COc1ccc(C#N)cc1F
InChIInChI=1S/C11H11BrFNO/c1-8(5-12)7-15-11-3-2-9(6-14)4-10(11)13/h2-4,8H,5,7H2,1H3
InChIKeySOYNNOAYIFDNTC-UHFFFAOYSA-N
XLogP3.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile
CID 107670354
3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile
CID 103849787
4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile
CID 91646282
4-(9-bromononoxy)-3-fluorobenzonitrile
CID 107670352
3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile
CID 62348292
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile
CID 14774191
3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile
CID 103793496
3-fluoro-4-nonoxybenzonitrile
CID 107670423
4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile
CID 107670340
3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile
CID 109416164

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile?
The IUPAC name of 4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile (CID 107670360) is 4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile?
The canonical SMILES for 4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile is CC(CBr)COc1ccc(C#N)cc1F.
What is the InChIKey of 4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile?
The InChIKey is SOYNNOAYIFDNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO/c1-8(5-12)7-15-11-3-2-9(6-14)4-10(11)13/h2-4,8H,5,7H2,1H3.
What are the key properties of 4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile?
4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile has a molecular weight of 272.12 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 107670360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).