2-octoxy-4-(trifluoromethoxy)benzoate

C16H20F3O4- — CID 170682079

IUPAC2-octoxy-4-(trifluoromethoxy)benzoate
SMILESCCCCCCCCOc1cc(OC(F)(F)F)ccc1C(=O)[O-]
InChIInChI=1S/C16H21F3O4/c1-2-3-4-5-6-7-10-22-14-11-12(23-16(17,18)19)8-9-13(14)15(20)21/h8-9,11H,2-7,10H2,1H3,(H,20,21)/p-1
InChIKeyKPVUCLRQHINGJN-UHFFFAOYSA-M
MW333.33 g/mol
LogP3.69
Rot. Bonds10

About 2-octoxy-4-(trifluoromethoxy)benzoate

2-octoxy-4-(trifluoromethoxy)benzoate (PubChem CID 170682079) has the molecular formula C16H20F3O4- and a molecular weight of 333.33 g/mol. Its IUPAC name is 2-octoxy-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name2-octoxy-4-(trifluoromethoxy)benzoate
PubChem CID170682079
Molecular FormulaC16H20F3O4-
Molecular Weight333.33 g/mol
Exact Mass333.13
IUPAC Name2-octoxy-4-(trifluoromethoxy)benzoate
SMILESCCCCCCCCOc1cc(OC(F)(F)F)ccc1C(=O)[O-]
InChIInChI=1S/C16H21F3O4/c1-2-3-4-5-6-7-10-22-14-11-12(23-16(17,18)19)8-9-13(14)15(20)21/h8-9,11H,2-7,10H2,1H3,(H,20,21)/p-1
InChIKeyKPVUCLRQHINGJN-UHFFFAOYSA-M
XLogP3.69
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tetradecanoyloxy-4-(trifluoromethoxy)benzoate
CID 170681872
2-dodecanoyloxy-4-(trifluoromethoxy)benzoate
CID 170681904
2-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170681921
methyl 2-propoxy-4-(trifluoromethoxy)benzoate
CID 162583007
2-ethoxy-5-(trifluoromethoxy)benzoate
CID 170682099
2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate
CID 57357640
2-dodecanoyloxy-4-(trifluoromethoxy)benzoic acid
CID 170681905
magnesium bis(2-decoxybenzoate)
CID 70413847
4-decoxy-2-hexoxybenzoic acid
CID 141156533
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
2-octadecoxyterephthalic acid
CID 142668937
[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102240940

Frequently Asked Questions

What is the IUPAC name of 2-octoxy-4-(trifluoromethoxy)benzoate?
The IUPAC name of 2-octoxy-4-(trifluoromethoxy)benzoate (CID 170682079) is 2-octoxy-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for 2-octoxy-4-(trifluoromethoxy)benzoate?
The canonical SMILES for 2-octoxy-4-(trifluoromethoxy)benzoate is CCCCCCCCOc1cc(OC(F)(F)F)ccc1C(=O)[O-].
What is the InChIKey of 2-octoxy-4-(trifluoromethoxy)benzoate?
The InChIKey is KPVUCLRQHINGJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21F3O4/c1-2-3-4-5-6-7-10-22-14-11-12(23-16(17,18)19)8-9-13(14)15(20)21/h8-9,11H,2-7,10H2,1H3,(H,20,21)/p-1.
What are the key properties of 2-octoxy-4-(trifluoromethoxy)benzoate?
2-octoxy-4-(trifluoromethoxy)benzoate has a molecular weight of 333.33 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octoxy-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 170682079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).