1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate

C22H22ClF3O3 — CID 54127613

IUPAC1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate
SMILESCCCCCCC(OC(=O)c1ccc(-c2ccc(C(=O)Cl)cc2)cc1)C(F)(F)F
InChIInChI=1S/C22H22ClF3O3/c1-2-3-4-5-6-19(22(24,25)26)29-21(28)18-13-9-16(10-14-18)15-7-11-17(12-8-15)20(23)27/h7-14,19H,2-6H2,1H3
InChIKeyNSCATAXNJNVJBB-UHFFFAOYSA-N
MW426.86 g/mol
LogP6.79
Rot. Bonds9

About 1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate

1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate (PubChem CID 54127613) has the molecular formula C22H22ClF3O3 and a molecular weight of 426.86 g/mol. Its IUPAC name is 1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate.

Molecular Properties

Compound Name1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate
PubChem CID54127613
Molecular FormulaC22H22ClF3O3
Molecular Weight426.86 g/mol
Exact Mass426.12
IUPAC Name1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate
SMILESCCCCCCC(OC(=O)c1ccc(-c2ccc(C(=O)Cl)cc2)cc1)C(F)(F)F
InChIInChI=1S/C22H22ClF3O3/c1-2-3-4-5-6-19(22(24,25)26)29-21(28)18-13-9-16(10-14-18)15-7-11-17(12-8-15)20(23)27/h7-14,19H,2-6H2,1H3
InChIKeyNSCATAXNJNVJBB-UHFFFAOYSA-N
XLogP6.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.86
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
[(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 169018231
1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate
CID 22079632
6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid
CID 14693237
1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
CID 15219530
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate
CID 170080534
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate?
The IUPAC name of 1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate (CID 54127613) is 1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate.
What is the SMILES notation for 1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate?
The canonical SMILES for 1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate is CCCCCCC(OC(=O)c1ccc(-c2ccc(C(=O)Cl)cc2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate?
The InChIKey is NSCATAXNJNVJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3O3/c1-2-3-4-5-6-19(22(24,25)26)29-21(28)18-13-9-16(10-14-18)15-7-11-17(12-8-15)20(23)27/h7-14,19H,2-6H2,1H3.
What are the key properties of 1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate?
1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate has a molecular weight of 426.86 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate is sourced from PubChem (CID 54127613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).