4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile

C12H11BrFNO — CID 107670340

IUPAC4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCC2(CBr)CC2)c(F)c1
InChIInChI=1S/C12H11BrFNO/c13-7-12(3-4-12)8-16-11-2-1-9(6-15)5-10(11)14/h1-2,5H,3-4,7-8H2
InChIKeyPYFQZUAOZSETBT-UHFFFAOYSA-N
MW284.13 g/mol
LogP3.25
Rot. Bonds4

About 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile

4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile (PubChem CID 107670340) has the molecular formula C12H11BrFNO and a molecular weight of 284.13 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile
PubChem CID107670340
Molecular FormulaC12H11BrFNO
Molecular Weight284.13 g/mol
Exact Mass283.00
IUPAC Name4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCC2(CBr)CC2)c(F)c1
InChIInChI=1S/C12H11BrFNO/c13-7-12(3-4-12)8-16-11-2-1-9(6-15)5-10(11)14/h1-2,5H,3-4,7-8H2
InChIKeyPYFQZUAOZSETBT-UHFFFAOYSA-N
XLogP3.25
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.13
LogP ≤ 53.25
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

4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-(trifluoromethyl)benzonitrile
CID 115467670
4-[[1-(aminomethyl)cyclohexyl]methoxy]-3-fluorobenzonitrile
CID 117096305
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2,4-difluorobenzene
CID 65002199
1-[[1-(bromomethyl)cyclopropyl]methoxy]-2-fluorobenzene
CID 65008684
3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methoxy]benzonitrile
CID 109416180
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
4-(9-bromononoxy)-3-fluorobenzonitrile
CID 107670352
4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile
CID 107670360
4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile
CID 65010301
2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile
CID 107691307
3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile
CID 14774191
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile (CID 107670340) is 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile is N#Cc1ccc(OCC2(CBr)CC2)c(F)c1.
What is the InChIKey of 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile?
The InChIKey is PYFQZUAOZSETBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO/c13-7-12(3-4-12)8-16-11-2-1-9(6-15)5-10(11)14/h1-2,5H,3-4,7-8H2.
What are the key properties of 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile?
4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile has a molecular weight of 284.13 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 107670340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).