4-butoxy-2-fluorobenzoate

C11H12FO3- — CID 7015592

IUPAC4-butoxy-2-fluorobenzoate
SMILESCCCCOc1ccc(C(=O)[O-])c(F)c1
InChIInChI=1S/C11H13FO3/c1-2-3-6-15-8-4-5-9(11(13)14)10(12)7-8/h4-5,7H,2-3,6H2,1H3,(H,13,14)/p-1
InChIKeyFDDUDQLEOGNYIT-UHFFFAOYSA-M
MW211.21 g/mol
LogP1.37
Rot. Bonds5

About 4-butoxy-2-fluorobenzoate

4-butoxy-2-fluorobenzoate (PubChem CID 7015592) has the molecular formula C11H12FO3- and a molecular weight of 211.21 g/mol. Its IUPAC name is 4-butoxy-2-fluorobenzoate.

Molecular Properties

Compound Name4-butoxy-2-fluorobenzoate
PubChem CID7015592
Molecular FormulaC11H12FO3-
Molecular Weight211.21 g/mol
Exact Mass211.08
IUPAC Name4-butoxy-2-fluorobenzoate
SMILESCCCCOc1ccc(C(=O)[O-])c(F)c1
InChIInChI=1S/C11H13FO3/c1-2-3-6-15-8-4-5-9(11(13)14)10(12)7-8/h4-5,7H,2-3,6H2,1H3,(H,13,14)/p-1
InChIKeyFDDUDQLEOGNYIT-UHFFFAOYSA-M
XLogP1.37
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid
CID 170887023
2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate
CID 57357640
2-(dimethylamino)-1-(2-fluoro-4-nonoxyphenyl)ethanone
CID 170896252
1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one
CID 19101297
(E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid
CID 121005743
5-(4-acetyl-3-fluorophenoxy)pentan-2-one
CID 107717486
4-butoxy-N-[4-[[4-(dimethylamino)phenyl]diazenyl]-2-fluorophenyl]-2-fluorobenzamide
CID 171415032
4-(3-aminopropoxy)-2-fluorobenzoic acid
CID 107675382
1-(4-butoxy-2-fluorophenyl)-2-piperazin-1-ylethanone
CID 165354806
4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene
CID 139790669

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-fluorobenzoate?
The IUPAC name of 4-butoxy-2-fluorobenzoate (CID 7015592) is 4-butoxy-2-fluorobenzoate.
What is the SMILES notation for 4-butoxy-2-fluorobenzoate?
The canonical SMILES for 4-butoxy-2-fluorobenzoate is CCCCOc1ccc(C(=O)[O-])c(F)c1.
What is the InChIKey of 4-butoxy-2-fluorobenzoate?
The InChIKey is FDDUDQLEOGNYIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13FO3/c1-2-3-6-15-8-4-5-9(11(13)14)10(12)7-8/h4-5,7H,2-3,6H2,1H3,(H,13,14)/p-1.
What are the key properties of 4-butoxy-2-fluorobenzoate?
4-butoxy-2-fluorobenzoate has a molecular weight of 211.21 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-fluorobenzoate is sourced from PubChem (CID 7015592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).