methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate

C14H8F4O2 — CID 151858765

IUPACmethyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(F)c(F)c(F)c2)c(F)c1
InChIInChI=1S/C14H8F4O2/c1-20-14(19)7-2-3-9(10(15)4-7)8-5-11(16)13(18)12(17)6-8/h2-6H,1H3
InChIKeySKGKCTAVJSQHGS-UHFFFAOYSA-N
MW284.21 g/mol
LogP3.70
Rot. Bonds2

About methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate

methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate (PubChem CID 151858765) has the molecular formula C14H8F4O2 and a molecular weight of 284.21 g/mol. Its IUPAC name is methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate
PubChem CID151858765
Molecular FormulaC14H8F4O2
Molecular Weight284.21 g/mol
Exact Mass284.05
IUPAC Namemethyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(F)c(F)c(F)c2)c(F)c1
InChIInChI=1S/C14H8F4O2/c1-20-14(19)7-2-3-9(10(15)4-7)8-5-11(16)13(18)12(17)6-8/h2-6H,1H3
InChIKeySKGKCTAVJSQHGS-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate
CID 75488399
methyl 3-fluoro-4-(3-methoxyphenyl)benzoate
CID 75488340
methyl 3-fluoro-4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221034
ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate
CID 143667163
3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate
CID 162091971
methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331656
methyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate
CID 156807219
4-chloro-2-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53227913
methyl 4-(cyclohexen-1-yl)-3-fluorobenzoate
CID 166570461
(2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium
CID 59847662
3-(2-fluoro-4-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53227906

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate?
The IUPAC name of methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate (CID 151858765) is methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate.
What is the SMILES notation for methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate?
The canonical SMILES for methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate is COC(=O)c1ccc(-c2cc(F)c(F)c(F)c2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate?
The InChIKey is SKGKCTAVJSQHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4O2/c1-20-14(19)7-2-3-9(10(15)4-7)8-5-11(16)13(18)12(17)6-8/h2-6H,1H3.
What are the key properties of methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate?
methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate has a molecular weight of 284.21 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate is sourced from PubChem (CID 151858765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).