butyl 4-fluoro-3-methylbenzoate

C12H15FO2 — CID 63297434

IUPACbutyl 4-fluoro-3-methylbenzoate
SMILESCCCCOC(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C12H15FO2/c1-3-4-7-15-12(14)10-5-6-11(13)9(2)8-10/h5-6,8H,3-4,7H2,1-2H3
InChIKeyDARBNWXHPQYXMG-UHFFFAOYSA-N
MW210.25 g/mol
LogP3.09
Rot. Bonds4

About butyl 4-fluoro-3-methylbenzoate

butyl 4-fluoro-3-methylbenzoate (PubChem CID 63297434) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is butyl 4-fluoro-3-methylbenzoate.

Molecular Properties

Compound Namebutyl 4-fluoro-3-methylbenzoate
PubChem CID63297434
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Namebutyl 4-fluoro-3-methylbenzoate
SMILESCCCCOC(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C12H15FO2/c1-3-4-7-15-12(14)10-5-6-11(13)9(2)8-10/h5-6,8H,3-4,7H2,1-2H3
InChIKeyDARBNWXHPQYXMG-UHFFFAOYSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 53.09
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

2-hydroxyethyl 4-fluoro-3-methylbenzoate
CID 116862866
butyl 3-chloro-4-fluorobenzoate
CID 79020284
tetradecyl 3,4-difluorobenzoate
CID 91717371
butyl 4-chloro-3-fluorobenzoate
CID 107989502
hexyl 3,4-dimethylbenzoate
CID 91752170
butyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65395773
butyl 4-(bromomethyl)-3-fluorobenzoate
CID 126546035
butyl 4-(diethylamino)-3-methylbenzoate
CID 174733278
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
nonyl 4-amino-3-methylbenzoate
CID 63450150
2-butoxyethyl 3-amino-4-fluorobenzoate
CID 61304263
butyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate
CID 143073085

Frequently Asked Questions

What is the IUPAC name of butyl 4-fluoro-3-methylbenzoate?
The IUPAC name of butyl 4-fluoro-3-methylbenzoate (CID 63297434) is butyl 4-fluoro-3-methylbenzoate.
What is the SMILES notation for butyl 4-fluoro-3-methylbenzoate?
The canonical SMILES for butyl 4-fluoro-3-methylbenzoate is CCCCOC(=O)c1ccc(F)c(C)c1.
What is the InChIKey of butyl 4-fluoro-3-methylbenzoate?
The InChIKey is DARBNWXHPQYXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-3-4-7-15-12(14)10-5-6-11(13)9(2)8-10/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of butyl 4-fluoro-3-methylbenzoate?
butyl 4-fluoro-3-methylbenzoate has a molecular weight of 210.25 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-fluoro-3-methylbenzoate is sourced from PubChem (CID 63297434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).