2-ethylhexyl 2,4,5-trifluoro-3-methoxybenzoate

C16H21F3O3 — CID 91730301

IUPAC2-ethylhexyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCCCCC(CC)COC(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C16H21F3O3/c1-4-6-7-10(5-2)9-22-16(20)11-8-12(17)14(19)15(21-3)13(11)18/h8,10H,4-7,9H2,1-3H3
InChIKeyMEWBYBUKMFLKMO-UHFFFAOYSA-N
MW318.33 g/mol
LogP4.49
Rot. Bonds8

About 2-ethylhexyl 2,4,5-trifluoro-3-methoxybenzoate

2-ethylhexyl 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 91730301) has the molecular formula C16H21F3O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-ethylhexyl 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Name2-ethylhexyl 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID91730301
Molecular FormulaC16H21F3O3
Molecular Weight318.33 g/mol
Exact Mass318.14
IUPAC Name2-ethylhexyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCCCCC(CC)COC(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C16H21F3O3/c1-4-6-7-10(5-2)9-22-16(20)11-8-12(17)14(19)15(21-3)13(11)18/h8,10H,4-7,9H2,1-3H3
InChIKeyMEWBYBUKMFLKMO-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-Methoxybenzoic Acid
CID 11461
3-Ethoxybenzoic acid
CID 12126
3-Propoxybenzoic acid
CID 586799
3-Isopropoxybenzoic acid
CID 586709
3-(Heptyloxy)benzoic acid
CID 14368760
2,4,5-Trifluoro-3-methoxybenzoic acid
CID 2733970
3-(Trifluoromethoxy)benzoic acid
CID 66096
3-Isobutoxybenzoic acid
CID 841792
3-(Difluoromethoxy)benzoic acid
CID 842614
Methyl 3-(hexadecyloxy)benzoate
CID 4120205
3-Formylphenyl acetate
CID 118618
Benzoic acid, 3-methoxy-4-methyl-, methyl ester
CID 591123

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of 2-ethylhexyl 2,4,5-trifluoro-3-methoxybenzoate (CID 91730301) is 2-ethylhexyl 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for 2-ethylhexyl 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for 2-ethylhexyl 2,4,5-trifluoro-3-methoxybenzoate is CCCCC(CC)COC(=O)c1cc(F)c(F)c(OC)c1F.
What is the InChIKey of 2-ethylhexyl 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is MEWBYBUKMFLKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O3/c1-4-6-7-10(5-2)9-22-16(20)11-8-12(17)14(19)15(21-3)13(11)18/h8,10H,4-7,9H2,1-3H3.
What are the key properties of 2-ethylhexyl 2,4,5-trifluoro-3-methoxybenzoate?
2-ethylhexyl 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 318.33 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 91730301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).