2-fluoroheptyl acetate

C9H17FO2 — CID 24973893

IUPAC2-fluoroheptyl acetate
SMILESCCCCCC(F)COC(C)=O
InChIInChI=1S/C9H17FO2/c1-3-4-5-6-9(10)7-12-8(2)11/h9H,3-7H2,1-2H3
InChIKeyVGXHAQVLUPBIJM-UHFFFAOYSA-N
MW176.23 g/mol
LogP2.47
Rot. Bonds6

About 2-fluoroheptyl acetate

2-fluoroheptyl acetate (PubChem CID 24973893) has the molecular formula C9H17FO2 and a molecular weight of 176.23 g/mol. Its IUPAC name is 2-fluoroheptyl acetate.

Molecular Properties

Compound Name2-fluoroheptyl acetate
PubChem CID24973893
Molecular FormulaC9H17FO2
Molecular Weight176.23 g/mol
Exact Mass176.12
IUPAC Name2-fluoroheptyl acetate
SMILESCCCCCC(F)COC(C)=O
InChIInChI=1S/C9H17FO2/c1-3-4-5-6-9(10)7-12-8(2)11/h9H,3-7H2,1-2H3
InChIKeyVGXHAQVLUPBIJM-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 52.47
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-hydroxytridecyl acetate
CID 170716401
2-butyltridecyl acetate
CID 163783668
2-butyloctyl acetate
CID 87569476
2-propylundecyl acetate
CID 170849319
2-fluoroheptyl 4-hydroxybenzoate
CID 71341169
2-ethenylheptyl acetate
CID 12794026
2-fluoro-1-(2-fluorooctoxy)octane
CID 56992281
[(2R)-2-aminohexyl] acetate
CID 15691424
2-fluorooctyl 4-hydroxybenzoate
CID 14401550
6,10-difluoropentadecan-8-one
CID 57256733
ethyl (2R)-2-fluoroheptanoate
CID 102068873
sodium;ethoxyethane;hydride;2-hydroxyhexadecyl acetate
CID 173071438

Frequently Asked Questions

What is the IUPAC name of 2-fluoroheptyl acetate?
The IUPAC name of 2-fluoroheptyl acetate (CID 24973893) is 2-fluoroheptyl acetate.
What is the SMILES notation for 2-fluoroheptyl acetate?
The canonical SMILES for 2-fluoroheptyl acetate is CCCCCC(F)COC(C)=O.
What is the InChIKey of 2-fluoroheptyl acetate?
The InChIKey is VGXHAQVLUPBIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2/c1-3-4-5-6-9(10)7-12-8(2)11/h9H,3-7H2,1-2H3.
What are the key properties of 2-fluoroheptyl acetate?
2-fluoroheptyl acetate has a molecular weight of 176.23 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroheptyl acetate is sourced from PubChem (CID 24973893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).