butyl 4-(bromomethyl)-3-fluorobenzoate

C12H14BrFO2 — CID 126546035

IUPACbutyl 4-(bromomethyl)-3-fluorobenzoate
SMILESCCCCOC(=O)c1ccc(CBr)c(F)c1
InChIInChI=1S/C12H14BrFO2/c1-2-3-6-16-12(15)9-4-5-10(8-13)11(14)7-9/h4-5,7H,2-3,6,8H2,1H3
InChIKeyDQOHNGCIQSRNSA-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.68
Rot. Bonds5

About butyl 4-(bromomethyl)-3-fluorobenzoate

butyl 4-(bromomethyl)-3-fluorobenzoate (PubChem CID 126546035) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is butyl 4-(bromomethyl)-3-fluorobenzoate.

Molecular Properties

Compound Namebutyl 4-(bromomethyl)-3-fluorobenzoate
PubChem CID126546035
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Namebutyl 4-(bromomethyl)-3-fluorobenzoate
SMILESCCCCOC(=O)c1ccc(CBr)c(F)c1
InChIInChI=1S/C12H14BrFO2/c1-2-3-6-16-12(15)9-4-5-10(8-13)11(14)7-9/h4-5,7H,2-3,6,8H2,1H3
InChIKeyDQOHNGCIQSRNSA-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-chloro-3-fluorobenzoate
CID 107989502
tetradecyl 3,4-difluorobenzoate
CID 91717371
butyl 4-fluoro-3-methylbenzoate
CID 63297434
butyl 3-chloro-4-fluorobenzoate
CID 79020284
butyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate
CID 143073085
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
pentyl 3-fluoro-4-nitrobenzoate
CID 63841506
butyl 4-(2-bromoacetyl)benzoate
CID 58556885
1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate
CID 91719148
butyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65395773
2-butoxyethyl 3-amino-4-fluorobenzoate
CID 61304263
3-(propylamino)propyl 3,4-difluorobenzoate
CID 82532695

Frequently Asked Questions

What is the IUPAC name of butyl 4-(bromomethyl)-3-fluorobenzoate?
The IUPAC name of butyl 4-(bromomethyl)-3-fluorobenzoate (CID 126546035) is butyl 4-(bromomethyl)-3-fluorobenzoate.
What is the SMILES notation for butyl 4-(bromomethyl)-3-fluorobenzoate?
The canonical SMILES for butyl 4-(bromomethyl)-3-fluorobenzoate is CCCCOC(=O)c1ccc(CBr)c(F)c1.
What is the InChIKey of butyl 4-(bromomethyl)-3-fluorobenzoate?
The InChIKey is DQOHNGCIQSRNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-2-3-6-16-12(15)9-4-5-10(8-13)11(14)7-9/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of butyl 4-(bromomethyl)-3-fluorobenzoate?
butyl 4-(bromomethyl)-3-fluorobenzoate has a molecular weight of 289.14 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(bromomethyl)-3-fluorobenzoate is sourced from PubChem (CID 126546035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).