ethyl 4-(3-fluoropropoxy)benzoate

C12H15FO3 — CID 81106633

IUPACethyl 4-(3-fluoropropoxy)benzoate
SMILESCCOC(=O)c1ccc(OCCCF)cc1
InChIInChI=1S/C12H15FO3/c1-2-15-12(14)10-4-6-11(7-5-10)16-9-3-8-13/h4-7H,2-3,8-9H2,1H3
InChIKeyFYICQTYJLCZCNM-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.60
Rot. Bonds6

About ethyl 4-(3-fluoropropoxy)benzoate

ethyl 4-(3-fluoropropoxy)benzoate (PubChem CID 81106633) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is ethyl 4-(3-fluoropropoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-fluoropropoxy)benzoate
PubChem CID81106633
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Nameethyl 4-(3-fluoropropoxy)benzoate
SMILESCCOC(=O)c1ccc(OCCCF)cc1
InChIInChI=1S/C12H15FO3/c1-2-15-12(14)10-4-6-11(7-5-10)16-9-3-8-13/h4-7H,2-3,8-9H2,1H3
InChIKeyFYICQTYJLCZCNM-UHFFFAOYSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-decoxybenzoate
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ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
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ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
ethyl 4-[3-(2-methoxyethoxy)propoxy]benzoate
CID 103408920
6-(4-ethoxycarbonylphenoxy)hexylboronic acid
CID 71507401
ethyl 4-[4-(4-ethenylphenoxy)butoxy]benzoate
CID 102095927
propyl 4-butoxybenzoate
CID 43389566
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743
ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate
CID 139312454
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-fluoropropoxy)benzoate?
The IUPAC name of ethyl 4-(3-fluoropropoxy)benzoate (CID 81106633) is ethyl 4-(3-fluoropropoxy)benzoate.
What is the SMILES notation for ethyl 4-(3-fluoropropoxy)benzoate?
The canonical SMILES for ethyl 4-(3-fluoropropoxy)benzoate is CCOC(=O)c1ccc(OCCCF)cc1.
What is the InChIKey of ethyl 4-(3-fluoropropoxy)benzoate?
The InChIKey is FYICQTYJLCZCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-2-15-12(14)10-4-6-11(7-5-10)16-9-3-8-13/h4-7H,2-3,8-9H2,1H3.
What are the key properties of ethyl 4-(3-fluoropropoxy)benzoate?
ethyl 4-(3-fluoropropoxy)benzoate has a molecular weight of 226.25 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-fluoropropoxy)benzoate is sourced from PubChem (CID 81106633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).