6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid

C20H21F3O4 — CID 14693237

IUPAC6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid
SMILESCCCCCCC(OC(=O)c1ccc2cc(C(=O)O)ccc2c1)C(F)(F)F
InChIInChI=1S/C20H21F3O4/c1-2-3-4-5-6-17(20(21,22)23)27-19(26)16-10-8-13-11-15(18(24)25)9-7-14(13)12-16/h7-12,17H,2-6H2,1H3,(H,24,25)
InChIKeyGEHQVTHNPTUZLT-UHFFFAOYSA-N
MW382.38 g/mol
LogP5.60
Rot. Bonds8

About 6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid

6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid (PubChem CID 14693237) has the molecular formula C20H21F3O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid
PubChem CID14693237
Molecular FormulaC20H21F3O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid
SMILESCCCCCCC(OC(=O)c1ccc2cc(C(=O)O)ccc2c1)C(F)(F)F
InChIInChI=1S/C20H21F3O4/c1-2-3-4-5-6-17(20(21,22)23)27-19(26)16-10-8-13-11-15(18(24)25)9-7-14(13)12-16/h7-12,17H,2-6H2,1H3,(H,24,25)
InChIKeyGEHQVTHNPTUZLT-UHFFFAOYSA-N
XLogP5.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.38
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate
CID 67568293
(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 6-hydroxynaphthalene-2-carboxylate
CID 67657308
[(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
4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid
CID 154479957
1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate
CID 54127613
1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
CID 19918864
1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate
CID 139777046
[(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
CID 22854882
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
CID 70281991
1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid?
The IUPAC name of 6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid (CID 14693237) is 6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid?
The canonical SMILES for 6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid is CCCCCCC(OC(=O)c1ccc2cc(C(=O)O)ccc2c1)C(F)(F)F.
What is the InChIKey of 6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid?
The InChIKey is GEHQVTHNPTUZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O4/c1-2-3-4-5-6-17(20(21,22)23)27-19(26)16-10-8-13-11-15(18(24)25)9-7-14(13)12-16/h7-12,17H,2-6H2,1H3,(H,24,25).
What are the key properties of 6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid?
6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid has a molecular weight of 382.38 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 14693237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).