(3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate

C14H19FO3 — CID 102979053

IUPAC(3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate
SMILESCOC(C)(C)CCOC(=O)c1ccc(F)cc1C
InChIInChI=1S/C14H19FO3/c1-10-9-11(15)5-6-12(10)13(16)18-8-7-14(2,3)17-4/h5-6,9H,7-8H2,1-4H3
InChIKeyDTESJCOSHBSTER-UHFFFAOYSA-N
MW254.30 g/mol
LogP3.11
Rot. Bonds5

About (3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate

(3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate (PubChem CID 102979053) has the molecular formula C14H19FO3 and a molecular weight of 254.30 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate
PubChem CID102979053
Molecular FormulaC14H19FO3
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name(3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate
SMILESCOC(C)(C)CCOC(=O)c1ccc(F)cc1C
InChIInChI=1S/C14H19FO3/c1-10-9-11(15)5-6-12(10)13(16)18-8-7-14(2,3)17-4/h5-6,9H,7-8H2,1-4H3
InChIKeyDTESJCOSHBSTER-UHFFFAOYSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate
CID 130399772
(3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate
CID 102978979
(3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate
CID 107019177
(3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate
CID 102979048
4-amino-1-(4-fluoro-2-methylphenyl)-4-methylpentan-1-one
CID 116571504
1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one
CID 103024568
(3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate
CID 102978965
2-methoxyethyl 2,4-difluorobenzoate
CID 78830751
methyl 2-[(4-fluoro-2-methylbenzoyl)amino]-2-methylpentanoate
CID 115745717
(3-methoxy-3-methylbutyl) 4-(2-hydroxyethylamino)benzoate
CID 102979001
methyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate
CID 106675284
[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate
CID 4675780

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate?
The IUPAC name of (3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate (CID 102979053) is (3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate is COC(C)(C)CCOC(=O)c1ccc(F)cc1C.
What is the InChIKey of (3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate?
The InChIKey is DTESJCOSHBSTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3/c1-10-9-11(15)5-6-12(10)13(16)18-8-7-14(2,3)17-4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of (3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate?
(3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate has a molecular weight of 254.30 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate is sourced from PubChem (CID 102979053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).