3-fluorohexyl formate

C7H13FO2 — CID 138725705

IUPAC3-fluorohexyl formate
SMILESCCCC(F)CCOC=O
InChIInChI=1S/C7H13FO2/c1-2-3-7(8)4-5-10-6-9/h6-7H,2-5H2,1H3
InChIKeyFZZGFMPVHQZHQS-UHFFFAOYSA-N
MW148.18 g/mol
LogP1.69
Rot. Bonds6

About 3-fluorohexyl formate

3-fluorohexyl formate (PubChem CID 138725705) has the molecular formula C7H13FO2 and a molecular weight of 148.18 g/mol. Its IUPAC name is 3-fluorohexyl formate.

Molecular Properties

Compound Name3-fluorohexyl formate
PubChem CID138725705
Molecular FormulaC7H13FO2
Molecular Weight148.18 g/mol
Exact Mass148.09
IUPAC Name3-fluorohexyl formate
SMILESCCCC(F)CCOC=O
InChIInChI=1S/C7H13FO2/c1-2-3-7(8)4-5-10-6-9/h6-7H,2-5H2,1H3
InChIKeyFZZGFMPVHQZHQS-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluorohexyl formate?
The IUPAC name of 3-fluorohexyl formate (CID 138725705) is 3-fluorohexyl formate.
What is the SMILES notation for 3-fluorohexyl formate?
The canonical SMILES for 3-fluorohexyl formate is CCCC(F)CCOC=O.
What is the InChIKey of 3-fluorohexyl formate?
The InChIKey is FZZGFMPVHQZHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO2/c1-2-3-7(8)4-5-10-6-9/h6-7H,2-5H2,1H3.
What are the key properties of 3-fluorohexyl formate?
3-fluorohexyl formate has a molecular weight of 148.18 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorohexyl formate is sourced from PubChem (CID 138725705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).