4-fluoropentyl 4-bromobenzoate

C12H14BrFO2 — CID 154714588

IUPAC4-fluoropentyl 4-bromobenzoate
SMILESCC(F)CCCOC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrFO2/c1-9(14)3-2-8-16-12(15)10-4-6-11(13)7-5-10/h4-7,9H,2-3,8H2,1H3
InChIKeyYLYOLFVSFSNFHD-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.74
Rot. Bonds5

About 4-fluoropentyl 4-bromobenzoate

4-fluoropentyl 4-bromobenzoate (PubChem CID 154714588) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 4-fluoropentyl 4-bromobenzoate.

Molecular Properties

Compound Name4-fluoropentyl 4-bromobenzoate
PubChem CID154714588
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Name4-fluoropentyl 4-bromobenzoate
SMILESCC(F)CCCOC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrFO2/c1-9(14)3-2-8-16-12(15)10-4-6-11(13)7-5-10/h4-7,9H,2-3,8H2,1H3
InChIKeyYLYOLFVSFSNFHD-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chlorobutyl 4-bromobenzoate
CID 16743393
octadecyl 4-bromobenzoate
CID 543643
4-methylpentyl 4-fluorobenzoate
CID 579315
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063
4-bromopentyl benzoate
CID 11288720
4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91698511
4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate
CID 91733678
propyl 4-(4-bromophenyl)benzoate
CID 54182451
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
4-methylpentyl 4-(methylamino)benzoate
CID 104698967
3-pyridin-4-ylpropyl 4-bromobenzoate
CID 52893750
4-methoxypentyl benzoate
CID 177401647

Frequently Asked Questions

What is the IUPAC name of 4-fluoropentyl 4-bromobenzoate?
The IUPAC name of 4-fluoropentyl 4-bromobenzoate (CID 154714588) is 4-fluoropentyl 4-bromobenzoate.
What is the SMILES notation for 4-fluoropentyl 4-bromobenzoate?
The canonical SMILES for 4-fluoropentyl 4-bromobenzoate is CC(F)CCCOC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-fluoropentyl 4-bromobenzoate?
The InChIKey is YLYOLFVSFSNFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-9(14)3-2-8-16-12(15)10-4-6-11(13)7-5-10/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 4-fluoropentyl 4-bromobenzoate?
4-fluoropentyl 4-bromobenzoate has a molecular weight of 289.14 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoropentyl 4-bromobenzoate is sourced from PubChem (CID 154714588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).