heptan-2-yl 4-fluoro-3-methylbenzoate

C15H21FO2 — CID 122423278

IUPACheptan-2-yl 4-fluoro-3-methylbenzoate
SMILESCCCCCC(C)OC(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C15H21FO2/c1-4-5-6-7-12(3)18-15(17)13-8-9-14(16)11(2)10-13/h8-10,12H,4-7H2,1-3H3
InChIKeyIUKDRNIYMFXLQY-UHFFFAOYSA-N
MW252.33 g/mol
LogP4.26
Rot. Bonds6

About heptan-2-yl 4-fluoro-3-methylbenzoate

heptan-2-yl 4-fluoro-3-methylbenzoate (PubChem CID 122423278) has the molecular formula C15H21FO2 and a molecular weight of 252.33 g/mol. Its IUPAC name is heptan-2-yl 4-fluoro-3-methylbenzoate.

Molecular Properties

Compound Nameheptan-2-yl 4-fluoro-3-methylbenzoate
PubChem CID122423278
Molecular FormulaC15H21FO2
Molecular Weight252.33 g/mol
Exact Mass252.15
IUPAC Nameheptan-2-yl 4-fluoro-3-methylbenzoate
SMILESCCCCCC(C)OC(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C15H21FO2/c1-4-5-6-7-12(3)18-15(17)13-8-9-14(16)11(2)10-13/h8-10,12H,4-7H2,1-3H3
InChIKeyIUKDRNIYMFXLQY-UHFFFAOYSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 54.26
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

didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
pentan-2-yl 3,4-difluorobenzoate
CID 91716937
pentadecan-2-yl 3-fluorobenzoate
CID 579150
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
pentadecan-2-yl 3-methylbenzoate
CID 531573
butyl 4-fluoro-3-methylbenzoate
CID 63297434
[(2R)-octan-2-yl] 6-hydroxynaphthalene-2-carboxylate
CID 14438423

Frequently Asked Questions

What is the IUPAC name of heptan-2-yl 4-fluoro-3-methylbenzoate?
The IUPAC name of heptan-2-yl 4-fluoro-3-methylbenzoate (CID 122423278) is heptan-2-yl 4-fluoro-3-methylbenzoate.
What is the SMILES notation for heptan-2-yl 4-fluoro-3-methylbenzoate?
The canonical SMILES for heptan-2-yl 4-fluoro-3-methylbenzoate is CCCCCC(C)OC(=O)c1ccc(F)c(C)c1.
What is the InChIKey of heptan-2-yl 4-fluoro-3-methylbenzoate?
The InChIKey is IUKDRNIYMFXLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO2/c1-4-5-6-7-12(3)18-15(17)13-8-9-14(16)11(2)10-13/h8-10,12H,4-7H2,1-3H3.
What are the key properties of heptan-2-yl 4-fluoro-3-methylbenzoate?
heptan-2-yl 4-fluoro-3-methylbenzoate has a molecular weight of 252.33 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl 4-fluoro-3-methylbenzoate is sourced from PubChem (CID 122423278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).