butyl 2-[4-(difluoromethoxy)phenyl]acetate

C13H16F2O3 — CID 113221190

IUPACbutyl 2-[4-(difluoromethoxy)phenyl]acetate
SMILESCCCCOC(=O)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H16F2O3/c1-2-3-8-17-12(16)9-10-4-6-11(7-5-10)18-13(14)15/h4-7,13H,2-3,8-9H2,1H3
InChIKeyPEGWJYCQHLSBKK-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.17
Rot. Bonds7

About butyl 2-[4-(difluoromethoxy)phenyl]acetate

butyl 2-[4-(difluoromethoxy)phenyl]acetate (PubChem CID 113221190) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is butyl 2-[4-(difluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Namebutyl 2-[4-(difluoromethoxy)phenyl]acetate
PubChem CID113221190
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Namebutyl 2-[4-(difluoromethoxy)phenyl]acetate
SMILESCCCCOC(=O)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H16F2O3/c1-2-3-8-17-12(16)9-10-4-6-11(7-5-10)18-13(14)15/h4-7,13H,2-3,8-9H2,1H3
InChIKeyPEGWJYCQHLSBKK-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.17
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

dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
4-methylpentyl 2-[4-(1-ethoxyethoxy)phenyl]acetate
CID 22895835
N-butyl-2-[4-(difluoromethoxy)phenyl]-N-ethylacetamide
CID 86907972
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887
decyl 2-[4-(4-methoxyphenyl)phenyl]acetate
CID 121329524
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
propyl 2-(4-butylphenyl)acetate
CID 112724824
decyl 2-(4-phenylphenyl)acetate
CID 121280824
decyl 2-[4-(4-propylphenyl)phenyl]acetate
CID 121329523
(2S)-2-amino-N-[[4-(difluoromethoxy)phenyl]methyl]hexanamide
CID 103831064
(5-chloro-2-methoxyphenyl)methyl 2-[4-(difluoromethoxy)phenyl]acetate
CID 55423607

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-(difluoromethoxy)phenyl]acetate?
The IUPAC name of butyl 2-[4-(difluoromethoxy)phenyl]acetate (CID 113221190) is butyl 2-[4-(difluoromethoxy)phenyl]acetate.
What is the SMILES notation for butyl 2-[4-(difluoromethoxy)phenyl]acetate?
The canonical SMILES for butyl 2-[4-(difluoromethoxy)phenyl]acetate is CCCCOC(=O)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of butyl 2-[4-(difluoromethoxy)phenyl]acetate?
The InChIKey is PEGWJYCQHLSBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-2-3-8-17-12(16)9-10-4-6-11(7-5-10)18-13(14)15/h4-7,13H,2-3,8-9H2,1H3.
What are the key properties of butyl 2-[4-(difluoromethoxy)phenyl]acetate?
butyl 2-[4-(difluoromethoxy)phenyl]acetate has a molecular weight of 258.26 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-(difluoromethoxy)phenyl]acetate is sourced from PubChem (CID 113221190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).