3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]benzoyl fluoride

C15H9F5O — CID 118604572

IUPAC3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]benzoyl fluoride
SMILESO=C(F)c1ccc(CCc2cc(F)c(F)c(F)c2)c(F)c1
InChIInChI=1S/C15H9F5O/c16-11-7-10(15(20)21)4-3-9(11)2-1-8-5-12(17)14(19)13(18)6-8/h3-7H,1-2H2
InChIKeyOBVOXFDTNHQOQO-UHFFFAOYSA-N
MW300.23 g/mol
LogP4.14
Rot. Bonds4

About 3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]benzoyl fluoride

3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]benzoyl fluoride (PubChem CID 118604572) has the molecular formula C15H9F5O and a molecular weight of 300.23 g/mol. Its IUPAC name is 3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]benzoyl fluoride.

Molecular Properties

Compound Name3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]benzoyl fluoride
PubChem CID118604572
Molecular FormulaC15H9F5O
Molecular Weight300.23 g/mol
Exact Mass300.06
IUPAC Name3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]benzoyl fluoride
SMILESO=C(F)c1ccc(CCc2cc(F)c(F)c(F)c2)c(F)c1
InChIInChI=1S/C15H9F5O/c16-11-7-10(15(20)21)4-3-9(11)2-1-8-5-12(17)14(19)13(18)6-8/h3-7H,1-2H2
InChIKeyOBVOXFDTNHQOQO-UHFFFAOYSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one
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3-fluoro-4-(2-hydroxyethyl)benzamide
CID 175907153
1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)propan-1-one
CID 24726631
1,2,3-trifluoro-5-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethyl]phenyl]benzene
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4-[(Z)-1,2-difluorohex-1-enyl]-2-fluoro-1-[2-(4-propylphenyl)ethyl]benzene
CID 70028319
CID 167532226
CID 167532226
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
(3,4,5-trifluorophenyl) 4-[7-[4-[2-(3,4,5-trifluorophenyl)acetyl]phenyl]heptyl]benzoate
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3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid
CID 67973995
5-[2-[4-[4-(1,2-difluorobut-1-enyl)phenyl]-2-fluorophenyl]ethyl]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 123221447
N-methyl-2-(3,4,5-trifluorophenyl)ethanamine
CID 64866186

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]benzoyl fluoride?
The IUPAC name of 3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]benzoyl fluoride (CID 118604572) is 3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]benzoyl fluoride.
What is the SMILES notation for 3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]benzoyl fluoride?
The canonical SMILES for 3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]benzoyl fluoride is O=C(F)c1ccc(CCc2cc(F)c(F)c(F)c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]benzoyl fluoride?
The InChIKey is OBVOXFDTNHQOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5O/c16-11-7-10(15(20)21)4-3-9(11)2-1-8-5-12(17)14(19)13(18)6-8/h3-7H,1-2H2.
What are the key properties of 3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]benzoyl fluoride?
3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]benzoyl fluoride has a molecular weight of 300.23 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]benzoyl fluoride is sourced from PubChem (CID 118604572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).