[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate

C22H25F3O3 — CID 14549214

IUPAC[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
SMILESCCCCCC[C@H](OC(=O)c1ccc(OCc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C22H25F3O3/c1-2-3-4-8-11-20(22(23,24)25)28-21(26)18-12-14-19(15-13-18)27-16-17-9-6-5-7-10-17/h5-7,9-10,12-15,20H,2-4,8,11,16H2,1H3/t20-/m0/s1
InChIKeyKKAZXWLDBFAZSV-FQEVSTJZSA-N
MW394.43 g/mol
LogP6.32
Rot. Bonds10

About [(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate

[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate (PubChem CID 14549214) has the molecular formula C22H25F3O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
PubChem CID14549214
Molecular FormulaC22H25F3O3
Molecular Weight394.43 g/mol
Exact Mass394.18
IUPAC Name[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
SMILESCCCCCC[C@H](OC(=O)c1ccc(OCc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C22H25F3O3/c1-2-3-4-8-11-20(22(23,24)25)28-21(26)18-12-14-19(15-13-18)27-16-17-9-6-5-7-10-17/h5-7,9-10,12-15,20H,2-4,8,11,16H2,1H3/t20-/m0/s1
InChIKeyKKAZXWLDBFAZSV-FQEVSTJZSA-N
XLogP6.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 56.32
H-Bond Donors ≤ 50
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-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate
CID 139665002
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
1-hydroxyheptyl 4-phenylmethoxybenzoate
CID 141216856
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid
CID 14693237
1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801
[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate
CID 139602078
[4-[(2R)-1,1,1-trifluoro-12-[4-[4-[(11S)-12,12,12-trifluoro-11-[4-[4-(4-octoxyphenyl)benzoyl]oxybenzoyl]oxydodecyl]phenyl]phenyl]dodecan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101266588
[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
CID 70281991
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate
CID 54127613

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate?
The IUPAC name of [(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate (CID 14549214) is [(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate.
What is the SMILES notation for [(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate?
The canonical SMILES for [(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate is CCCCCC[C@H](OC(=O)c1ccc(OCc2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of [(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate?
The InChIKey is KKAZXWLDBFAZSV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25F3O3/c1-2-3-4-8-11-20(22(23,24)25)28-21(26)18-12-14-19(15-13-18)27-16-17-9-6-5-7-10-17/h5-7,9-10,12-15,20H,2-4,8,11,16H2,1H3/t20-/m0/s1.
What are the key properties of [(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate?
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate has a molecular weight of 394.43 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate is sourced from PubChem (CID 14549214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).